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The dataset generation failed because of a cast error
Error code: DatasetGenerationCastError Exception: DatasetGenerationCastError Message: An error occurred while generating the dataset All the data files must have the same columns, but at some point there are 2 new columns ({'PMID', 'contents'}) This happened while the json dataset builder was generating data using hf://datasets/xzhong/ChemRAG/pubmed/pubmed23n0001.jsonl (at revision b8e74aeaff0f31eab70bacf40b050f5b31356bb3) Please either edit the data files to have matching columns, or separate them into different configurations (see docs at https://hf.co/docs/hub/datasets-manual-configuration#multiple-configurations) Traceback: Traceback (most recent call last): File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 1870, in _prepare_split_single writer.write_table(table) File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/arrow_writer.py", line 622, in write_table pa_table = table_cast(pa_table, self._schema) File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/table.py", line 2292, in table_cast return cast_table_to_schema(table, schema) File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/table.py", line 2240, in cast_table_to_schema raise CastError( datasets.table.CastError: Couldn't cast id: string title: string content: string contents: string PMID: int64 to {'id': Value(dtype='string', id=None), 'title': Value(dtype='string', id=None), 'content': {'Name': Value(dtype='string', id=None), 'Compound_Description': Sequence(feature=Value(dtype='string', id=None), length=-1, id=None), 'SMILES': Value(dtype='string', id=None), 'PUBCHEM_IUPAC_NAME': Value(dtype='string', id=None), 'PUBCHEM_IUPAC_OPENEYE_NAME': Value(dtype='string', id=None), 'PUBCHEM_IUPAC_CAS_NAME': Value(dtype='string', id=None), 'PUBCHEM_IUPAC_SYSTEMATIC_NAME': Value(dtype='string', id=None), 'PUBCHEM_IUPAC_TRADITIONAL_NAME': Value(dtype='string', id=None), 'PUBCHEM_IUPAC_INCHI': Value(dtype='string', id=None), 'PUBCHEM_IUPAC_INCHIKEY': Value(dtype='string', id=None)}} because column names don't match During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 1415, in compute_config_parquet_and_info_response parquet_operations, partial, estimated_dataset_info = stream_convert_to_parquet( File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 991, in stream_convert_to_parquet builder._prepare_split( File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 1741, in _prepare_split for job_id, done, content in self._prepare_split_single( File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 1872, in _prepare_split_single raise DatasetGenerationCastError.from_cast_error( datasets.exceptions.DatasetGenerationCastError: An error occurred while generating the dataset All the data files must have the same columns, but at some point there are 2 new columns ({'PMID', 'contents'}) This happened while the json dataset builder was generating data using hf://datasets/xzhong/ChemRAG/pubmed/pubmed23n0001.jsonl (at revision b8e74aeaff0f31eab70bacf40b050f5b31356bb3) Please either edit the data files to have matching columns, or separate them into different configurations (see docs at https://hf.co/docs/hub/datasets-manual-configuration#multiple-configurations)
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id
string | title
string | content
dict |
---|---|---|
pubchem_compound_0 | Graphostrin G | {
"Name": "Graphostrin G",
"Compound_Description": [
"Graphostrin G is a natural product found in Graphostroma with data available."
],
"SMILES": "CC1CC2=C(C(=C(C=C2C)O)OC)C(=O)O1",
"PUBCHEM_IUPAC_NAME": "(3R)-7-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(3R)-7-hydroxy-8-methoxy-3,5-dimethyl-isochroman-1-one",
"PUBCHEM_IUPAC_CAS_NAME": "(3R)-7-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(3R)-8-methoxy-3,5-dimethyl-7-oxidanyl-3,4-dihydroisochromen-1-one",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(3R)-7-hydroxy-8-methoxy-3,5-dimethyl-isochroman-1-one",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C12H14O4/c1-6-4-9(13)11(15-3)10-8(6)5-7(2)16-12(10)14/h4,7,13H,5H2,1-3H3/t7-/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "ZYKPMWDBGAQKIC-SSDOTTSWSA-N"
} |
pubchem_compound_1 | Graphostrin C | {
"Name": "Graphostrin C",
"Compound_Description": [
"Graphostrin C is a natural product found in Graphostroma with data available."
],
"SMILES": "CC(=C)C1C(C2=C(O1)C=CC(=C2)C(=O)O)O",
"PUBCHEM_IUPAC_NAME": "(2S,3R)-3-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-carboxylic acid",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(2S,3R)-3-hydroxy-2-isopropenyl-2,3-dihydrobenzofuran-5-carboxylic acid",
"PUBCHEM_IUPAC_CAS_NAME": "(2S,3R)-3-hydroxy-2-(1-methylethenyl)-2,3-dihydrobenzofuran-5-carboxylic acid",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(2S,3R)-3-oxidanyl-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-carboxylic acid",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(2S,3R)-3-hydroxy-2-isopropenyl-coumaran-5-carboxylic acid",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C12H12O4/c1-6(2)11-10(13)8-5-7(12(14)15)3-4-9(8)16-11/h3-5,10-11,13H,1H2,2H3,(H,14,15)/t10-,11+/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "LGHUAZWCXTYNNJ-MNOVXSKESA-N"
} |
pubchem_compound_2 | Graphostrin A | {
"Name": "Graphostrin A",
"Compound_Description": [
"Graphostrin A is a natural product found in Graphostroma with data available."
],
"SMILES": "CC(C(C1=NC=C(O1)C2=CC(=C(C=C2)O)Cl)O)O",
"PUBCHEM_IUPAC_NAME": "(1S,2R)-1-[5-(3-chloro-4-hydroxyphenyl)-1,3-oxazol-2-yl]propane-1,2-diol",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(1S,2R)-1-[5-(3-chloro-4-hydroxy-phenyl)oxazol-2-yl]propane-1,2-diol",
"PUBCHEM_IUPAC_CAS_NAME": "(1S,2R)-1-[5-(3-chloro-4-hydroxyphenyl)-2-oxazolyl]propane-1,2-diol",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(1S,2R)-1-[5-(3-chloranyl-4-oxidanyl-phenyl)-1,3-oxazol-2-yl]propane-1,2-diol",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(1S,2R)-1-[5-(3-chloro-4-hydroxy-phenyl)oxazol-2-yl]propane-1,2-diol",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C12H12ClNO4/c1-6(15)11(17)12-14-5-10(18-12)7-2-3-9(16)8(13)4-7/h2-6,11,15-17H,1H3/t6-,11+/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "GCJTYSWTARIPIP-KBUNVGBDSA-N"
} |
pubchem_compound_3 | Guanine 7-oxide | {
"Name": "Guanine 7-oxide",
"Compound_Description": [
"Guanine 7-oxide is a natural product found in Streptomyces with data available."
],
"SMILES": "C1=NC2=NC(=N)NC(=O)C2=[N+]1[O-]",
"PUBCHEM_IUPAC_NAME": "2-imino-7-oxidopurin-7-ium-6-one",
"PUBCHEM_IUPAC_OPENEYE_NAME": "2-imino-7-oxido-purin-7-ium-6-one",
"PUBCHEM_IUPAC_CAS_NAME": "2-imino-7-oxido-6-purin-7-iumone",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "2-azanylidene-7-oxidanidyl-purin-7-ium-6-one",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "2-imino-7-oxido-purin-7-ium-6-one",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C5H3N5O2/c6-5-8-3-2(4(11)9-5)10(12)1-7-3/h1H,(H2,6,9,11)",
"PUBCHEM_IUPAC_INCHIKEY": "ZOTSKNKNZKCBRH-UHFFFAOYSA-N"
} |
pubchem_compound_4 | Hydroxylauroyl-carnitine | {
"Name": "Hydroxylauroyl-carnitine",
"Compound_Description": [
"Hydroxylauroyl-carnitine is a long-chain fatty acid."
],
"SMILES": "C[N+](C)(C)CC(CC(=O)[O-])(C(=O)CCCCCCCCCCCO)O",
"PUBCHEM_IUPAC_NAME": "3,15-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentadecanoate",
"PUBCHEM_IUPAC_OPENEYE_NAME": "3,15-dihydroxy-4-oxo-3-[(trimethylammonio)methyl]pentadecanoate",
"PUBCHEM_IUPAC_CAS_NAME": "3,15-dihydroxy-4-oxo-3-[(trimethylammonio)methyl]pentadecanoate",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "3,15-bis(oxidanyl)-4-oxidanylidene-3-[(trimethylazaniumyl)methyl]pentadecanoate",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "3,15-dihydroxy-4-keto-3-[(trimethylammonio)methyl]pentadecanoate",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C19H37NO5/c1-20(2,3)16-19(25,15-18(23)24)17(22)13-11-9-7-5-4-6-8-10-12-14-21/h21,25H,4-16H2,1-3H3",
"PUBCHEM_IUPAC_INCHIKEY": "WUPDUDXZKOLFLS-UHFFFAOYSA-N"
} |
pubchem_compound_5 | 5-Hydroxy-3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one | {
"Name": "5-Hydroxy-3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one",
"Compound_Description": [
"5-Hydroxy-3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one is a natural product found in Pongamia pinnata with data available."
],
"SMILES": "CC(=CCOC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)OC)O)C",
"PUBCHEM_IUPAC_NAME": "5-hydroxy-3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one",
"PUBCHEM_IUPAC_OPENEYE_NAME": "5-hydroxy-3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one",
"PUBCHEM_IUPAC_CAS_NAME": "5-hydroxy-3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-1-benzopyran-4-one",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)-5-oxidanyl-chromen-4-one",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "5-hydroxy-3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromone",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C21H20O5/c1-13(2)8-9-25-16-10-18(22)20-19(11-16)26-12-17(21(20)23)14-4-6-15(24-3)7-5-14/h4-8,10-12,22H,9H2,1-3H3",
"PUBCHEM_IUPAC_INCHIKEY": "WXZJPSUOIKPJHP-UHFFFAOYSA-N"
} |
pubchem_compound_6 | [(E)-3-(4-hydroxyphenyl)prop-2-enyl] 3-phenylprop-2-enoate | {
"Name": "[(E)-3-(4-hydroxyphenyl)prop-2-enyl] 3-phenylprop-2-enoate",
"Compound_Description": [
"[(E)-3-(4-hydroxyphenyl)prop-2-enyl] 3-phenylprop-2-enoate is a natural product found in Styrax benzoin with data available."
],
"SMILES": "C1=CC=C(C=C1)C=CC(=O)OCC=CC2=CC=C(C=C2)O",
"PUBCHEM_IUPAC_NAME": "[(E)-3-(4-hydroxyphenyl)prop-2-enyl] 3-phenylprop-2-enoate",
"PUBCHEM_IUPAC_OPENEYE_NAME": "[(E)-3-(4-hydroxyphenyl)allyl] 3-phenylprop-2-enoate",
"PUBCHEM_IUPAC_CAS_NAME": "3-phenyl-2-propenoic acid [(E)-3-(4-hydroxyphenyl)prop-2-enyl] ester",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "[(E)-3-(4-hydroxyphenyl)prop-2-enyl] 3-phenylprop-2-enoate",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "3-phenylacrylic acid [(E)-3-(4-hydroxyphenyl)allyl] ester",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C18H16O3/c19-17-11-8-16(9-12-17)7-4-14-21-18(20)13-10-15-5-2-1-3-6-15/h1-13,19H,14H2/b7-4+,13-10?",
"PUBCHEM_IUPAC_INCHIKEY": "FPQSTZNMWLAPCO-YQHBQRSUSA-N"
} |
pubchem_compound_7 | Dirocaftor | {
"Name": "Dirocaftor",
"Compound_Description": [
"Dirocaftor is under investigation in clinical trial NCT03251092 (Study Designed to Assess the Safety, Tolerability and PK of PTI-808 in Healthy Volunteers and in Adults With Cystic Fibrosis)."
],
"SMILES": "C[Si](C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)[Si](C)(C)C",
"PUBCHEM_IUPAC_NAME": "N-[5-hydroxy-2,4-bis(trimethylsilyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide",
"PUBCHEM_IUPAC_OPENEYE_NAME": "N-[5-hydroxy-2,4-bis(trimethylsilyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide",
"PUBCHEM_IUPAC_CAS_NAME": "N-[5-hydroxy-2,4-bis(trimethylsilyl)phenyl]-4-oxo-1H-quinoline-3-carboxamide",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "N-[5-oxidanyl-2,4-bis(trimethylsilyl)phenyl]-4-oxidanylidene-1H-quinoline-3-carboxamide",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "N-[5-hydroxy-2,4-bis(trimethylsilyl)phenyl]-4-keto-1H-quinoline-3-carboxamide",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C22H28N2O3Si2/c1-28(2,3)19-12-20(29(4,5)6)18(25)11-17(19)24-22(27)15-13-23-16-10-8-7-9-14(16)21(15)26/h7-13,25H,1-6H3,(H,23,26)(H,24,27)",
"PUBCHEM_IUPAC_INCHIKEY": "TYQIFWXBQYAKCR-UHFFFAOYSA-N"
} |
pubchem_compound_8 | Lugdunomycin | {
"Name": "Lugdunomycin",
"Compound_Description": [
"Lugdunomycin is a natural product found in Streptomyces with data available."
],
"SMILES": "CC1=CC2=C3C(=C1)OC4(C3=C(C=C2)O)C5=C(C(C67C4(CC(C6)O)C(=O)NC7=O)O)C(=CC=C5)OC",
"PUBCHEM_IUPAC_NAME": "(1R,2S,9R,10S,15R)-5',9,15-trihydroxy-7-methoxy-10'-methylspiro[12-azatetracyclo[8.3.3.01,10.03,8]hexadeca-3(8),4,6-triene-2,3'-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-11,13-dione",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(1R,2S,9R,10S,15R)-5',9,15-trihydroxy-7-methoxy-10'-methyl-spiro[12-azatetracyclo[8.3.3.01,10.03,8]hexadeca-3(8),4,6-triene-2,3'-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-11,13-dione",
"PUBCHEM_IUPAC_CAS_NAME": "(1R,2S,9R,10S,15R)-5',9,15-trihydroxy-7-methoxy-10'-methylspiro[12-azatetracyclo[8.3.3.01,10.03,8]hexadeca-3(8),4,6-triene-2,3'-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-11,13-dione",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(1R,2S,9R,10S,15R)-7-methoxy-10'-methyl-5',9,15-tris(oxidanyl)spiro[12-azatetracyclo[8.3.3.01,10.03,8]hexadeca-3(8),4,6-triene-2,3'-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-11,13-dione",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(1R,2S,9R,10S,15R)-5',9,15-trihydroxy-7-methoxy-10'-methyl-spiro[12-azatetracyclo[8.3.3.01,10.03,8]hexadeca-3(8),4,6-triene-2,3'-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene]-11,13-quinone",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C27H23NO7/c1-12-8-13-6-7-16(30)21-19(13)18(9-12)35-27(21)15-4-3-5-17(34-2)20(15)22(31)25-10-14(29)11-26(25,27)24(33)28-23(25)32/h3-9,14,22,29-31H,10-11H2,1-2H3,(H,28,32,33)/t14-,22-,25+,26-,27+/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "XNEKJJPKHQQNCM-WAFGBUBYSA-N"
} |
pubchem_compound_9 | Hispidulactone A | {
"Name": "Hispidulactone A",
"Compound_Description": [
"Hispidulactone A is a natural product found in Chaetosphaeronema hispidulum with data available."
],
"SMILES": "CC1CCCCCC2=C(C(=CC(=C2)OC)O)C(=O)O1",
"PUBCHEM_IUPAC_NAME": "(3R)-12-hydroxy-10-methoxy-3-methyl-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(3R)-12-hydroxy-10-methoxy-3-methyl-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one",
"PUBCHEM_IUPAC_CAS_NAME": "(3R)-12-hydroxy-10-methoxy-3-methyl-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(3R)-10-methoxy-3-methyl-12-oxidanyl-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(3R)-12-hydroxy-10-methoxy-3-methyl-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C15H20O4/c1-10-6-4-3-5-7-11-8-12(18-2)9-13(16)14(11)15(17)19-10/h8-10,16H,3-7H2,1-2H3/t10-/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "KIVUDNGCLPAVOB-SNVBAGLBSA-N"
} |
pubchem_compound_10 | Hispidulactone C | {
"Name": "Hispidulactone C",
"Compound_Description": [
"Hispidulactone C is a natural product found in Chaetosphaeronema hispidulum with data available."
],
"SMILES": "CC1CC(CCCC2=C(C(=CC(=C2)OC)O)C(=O)O1)O",
"PUBCHEM_IUPAC_NAME": "(3R,5S)-5,12-dihydroxy-10-methoxy-3-methyl-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(3R,5S)-5,12-dihydroxy-10-methoxy-3-methyl-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one",
"PUBCHEM_IUPAC_CAS_NAME": "(3R,5S)-5,12-dihydroxy-10-methoxy-3-methyl-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(3R,5S)-10-methoxy-3-methyl-5,12-bis(oxidanyl)-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(3R,5S)-5,12-dihydroxy-10-methoxy-3-methyl-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C15H20O5/c1-9-6-11(16)5-3-4-10-7-12(19-2)8-13(17)14(10)15(18)20-9/h7-9,11,16-17H,3-6H2,1-2H3/t9-,11+/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "PEGGHAQICITZMB-KOLCDFICSA-N"
} |
pubchem_compound_11 | (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one | {
"Name": "(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one",
"Compound_Description": [
"(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one is a natural product found in Solanum incanum with data available."
],
"SMILES": "CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(=O)C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1",
"PUBCHEM_IUPAC_NAME": "(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-tetrahydropyran]-19-one",
"PUBCHEM_IUPAC_CAS_NAME": "(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-5',7,9,13-tetramethyl-19-spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicosane-6,2'-oxane]one",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18S)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicosane-6,2'-tetrahydropyran]-19-one",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C39H62O13/c1-17-6-11-39(47-16-17)18(2)28-26(52-39)14-23-21-13-25(41)24-12-20(7-9-37(24,4)22(21)8-10-38(23,28)5)49-36-34(32(45)30(43)27(15-40)50-36)51-35-33(46)31(44)29(42)19(3)48-35/h17-24,26-36,40,42-46H,6-16H2,1-5H3/t17-,18+,19+,20+,21-,22+,23+,24-,26+,27-,28+,29+,30-,31-,32+,33-,34-,35+,36-,37-,38+,39-/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "FYRWUOIGVXELML-VFLLYDROSA-N"
} |
pubchem_compound_12 | (E)-2-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enoic acid | {
"Name": "(E)-2-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enoic acid",
"Compound_Description": [
"(E)-2-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enoic acid is a natural product found in Populus tomentosa and Populus tremuloides with data available."
],
"SMILES": "C1=CC=C(C=C1)CC(=CC2=CC(=C(C=C2)O)O)C(=O)O",
"PUBCHEM_IUPAC_NAME": "(E)-2-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enoic acid",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(E)-2-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enoic acid",
"PUBCHEM_IUPAC_CAS_NAME": "(E)-3-(3,4-dihydroxyphenyl)-2-(phenylmethyl)-2-propenoic acid",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(E)-3-[3,4-bis(oxidanyl)phenyl]-2-(phenylmethyl)prop-2-enoic acid",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(E)-2-benzyl-3-(3,4-dihydroxyphenyl)acrylic acid",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C16H14O4/c17-14-7-6-12(10-15(14)18)9-13(16(19)20)8-11-4-2-1-3-5-11/h1-7,9-10,17-18H,8H2,(H,19,20)/b13-9+",
"PUBCHEM_IUPAC_INCHIKEY": "UKMQPAVOMGJJDJ-UKTHLTGXSA-N"
} |
pubchem_compound_13 | (E)-2-benzyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid | {
"Name": "(E)-2-benzyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid",
"Compound_Description": [
"(E)-2-benzyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid is a natural product found in Populus tremuloides with data available."
],
"SMILES": "COC1=C(C=CC(=C1)C=C(CC2=CC=CC=C2)C(=O)O)O",
"PUBCHEM_IUPAC_NAME": "(E)-2-benzyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(E)-2-benzyl-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoic acid",
"PUBCHEM_IUPAC_CAS_NAME": "(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethyl)-2-propenoic acid",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(E)-3-(3-methoxy-4-oxidanyl-phenyl)-2-(phenylmethyl)prop-2-enoic acid",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(E)-2-benzyl-3-(4-hydroxy-3-methoxy-phenyl)acrylic acid",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C17H16O4/c1-21-16-11-13(7-8-15(16)18)10-14(17(19)20)9-12-5-3-2-4-6-12/h2-8,10-11,18H,9H2,1H3,(H,19,20)/b14-10+",
"PUBCHEM_IUPAC_INCHIKEY": "NTQANOZAGZUDQE-GXDHUFHOSA-N"
} |
pubchem_compound_14 | Cyproflanilide | {
"Name": "Cyproflanilide",
"Compound_Description": [
"Cyproflanilide is a member of the class of benzamides that is benzene in which the hydrogens at positions 1, 2 and 3 are susbtituted by [2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]aminocarbonyl, fluoro, and (cyclopropylmethyl)(4-fluorobenzoyl)nitrilo groups, respectively. It is an insecticide developed by CAC Shanghai International Trading Co Ltd., China. It has a role as an agrochemical. It is a member of cyclopropanes, a member of (trifluoromethyl)benzenes, a member of benzamides, a member of monofluorobenzenes, a tertiary carboxamide, a secondary carboxamide, a member of bromobenzenes, an organofluorine insecticide and a dicarboxylic acid diamide."
],
"SMILES": "C1CC1CN(C2=CC=CC(=C2F)C(=O)NC3=C(C=C(C=C3Br)C(C(F)(F)F)(C(F)(F)F)F)C(F)(F)F)C(=O)C4=CC=C(C=C4)F",
"PUBCHEM_IUPAC_NAME": "N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide",
"PUBCHEM_IUPAC_OPENEYE_NAME": "N-[2-bromo-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]-6-(trifluoromethyl)phenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluoro-benzamide",
"PUBCHEM_IUPAC_CAS_NAME": "N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-3-[cyclopropylmethyl-[(4-fluorophenyl)-oxomethyl]amino]-2-fluorobenzamide",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "N-[2-bromanyl-4-[1,1,1,2,3,3,3-heptakis(fluoranyl)propan-2-yl]-6-(trifluoromethyl)phenyl]-3-[cyclopropylmethyl-(4-fluorophenyl)carbonyl-amino]-2-fluoranyl-benzamide",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "N-[2-bromo-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]-6-(trifluoromethyl)phenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluoro-benzamide",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C28H17BrF12N2O2/c29-19-11-15(25(32,27(36,37)38)28(39,40)41)10-18(26(33,34)35)22(19)42-23(44)17-2-1-3-20(21(17)31)43(12-13-4-5-13)24(45)14-6-8-16(30)9-7-14/h1-3,6-11,13H,4-5,12H2,(H,42,44)",
"PUBCHEM_IUPAC_INCHIKEY": "WULALRGFFYJWOL-UHFFFAOYSA-N"
} |
pubchem_compound_15 | 3,4-Dimethoxy-1-naphthamide | {
"Name": "3,4-Dimethoxy-1-naphthamide",
"Compound_Description": [
"3,4-Dimethoxy-1-naphthamide is a natural product found in Streptomyces spectabilis with data available."
],
"SMILES": "COC1=C(C2=CC=CC=C2C(=C1)C(=O)N)OC",
"PUBCHEM_IUPAC_NAME": "3,4-dimethoxynaphthalene-1-carboxamide",
"PUBCHEM_IUPAC_OPENEYE_NAME": "3,4-dimethoxynaphthalene-1-carboxamide",
"PUBCHEM_IUPAC_CAS_NAME": "3,4-dimethoxy-1-naphthalenecarboxamide",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "3,4-dimethoxynaphthalene-1-carboxamide",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "3,4-dimethoxy-1-naphthamide",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C13H13NO3/c1-16-11-7-10(13(14)15)8-5-3-4-6-9(8)12(11)17-2/h3-7H,1-2H3,(H2,14,15)",
"PUBCHEM_IUPAC_INCHIKEY": "MQUFQFWRXRYKAL-UHFFFAOYSA-N"
} |
pubchem_compound_16 | Thr-Lys-Leu | {
"Name": "Thr-Lys-Leu",
"Compound_Description": [
"Thr-Lys-Leu is a peptide."
],
"SMILES": "CC(C)CC(C(=O)O)NC(=O)C(CCCCN)NC(=O)C(C(C)O)N",
"PUBCHEM_IUPAC_NAME": "(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]hexanoyl]amino]-4-methyl-pentanoic acid",
"PUBCHEM_IUPAC_CAS_NAME": "(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxy-1-oxobutyl]amino]-1-oxohexyl]amino]-4-methylpentanoic acid",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(2S)-2-[[(2S)-6-azanyl-2-[[(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]amino]hexanoyl]amino]-4-methyl-pentanoic acid",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]hexanoyl]amino]-4-methyl-valeric acid",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C16H32N4O5/c1-9(2)8-12(16(24)25)20-14(22)11(6-4-5-7-17)19-15(23)13(18)10(3)21/h9-13,21H,4-8,17-18H2,1-3H3,(H,19,23)(H,20,22)(H,24,25)/t10-,11+,12+,13+/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "SPVHQURZJCUDQC-VOAKCMCISA-N"
} |
pubchem_compound_17 | 1,2,4,5,8-Pentahydroxy-6-methylanthracene-9,10-dione | {
"Name": "1,2,4,5,8-Pentahydroxy-6-methylanthracene-9,10-dione",
"Compound_Description": [
"1,2,4,5,8-Pentahydroxy-6-methylanthracene-9,10-dione is a natural product found in Asahinea chrysantha and Asahinea scholanderi with data available."
],
"SMILES": "CC1=CC(=C2C(=C1O)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O)O",
"PUBCHEM_IUPAC_NAME": "1,2,4,5,8-pentahydroxy-6-methylanthracene-9,10-dione",
"PUBCHEM_IUPAC_OPENEYE_NAME": "1,2,4,5,8-pentahydroxy-6-methyl-anthracene-9,10-dione",
"PUBCHEM_IUPAC_CAS_NAME": "1,2,4,5,8-pentahydroxy-6-methylanthracene-9,10-dione",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "2-methyl-1,4,5,6,8-pentakis(oxidanyl)anthracene-9,10-dione",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "1,2,4,5,8-pentahydroxy-6-methyl-9,10-anthraquinone",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C15H10O7/c1-4-2-5(16)8-10(12(4)19)14(21)9-6(17)3-7(18)13(20)11(9)15(8)22/h2-3,16-20H,1H3",
"PUBCHEM_IUPAC_INCHIKEY": "RNBDSBGYBUBTMK-UHFFFAOYSA-N"
} |
pubchem_compound_18 | (2E,4E,6E,8E)-10-[[(3R,4S,6R)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid | {
"Name": "(2E,4E,6E,8E)-10-[[(3R,4S,6R)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid",
"Compound_Description": [
"(2E,4E,6E,8E)-10-[[(3R,4S,6R)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid is a natural product found in Aspergillus fumigatus with data available."
],
"SMILES": "CC(=CCC1C(O1)(C)C2CC(CCC23CO3)OC(=O)C=CC=CC=CC=CC(=O)O)C",
"PUBCHEM_IUPAC_NAME": "(2E,4E,6E,8E)-10-[[(3R,4S,6R)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(2E,4E,6E,8E)-10-[[(3R,4S,6R)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxo-deca-2,4,6,8-tetraenoic acid",
"PUBCHEM_IUPAC_CAS_NAME": "(2E,4E,6E,8E)-10-[[(3R,4S,6R)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)-2-oxiranyl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(2E,4E,6E,8E)-10-[[(3R,4S,6R)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxidanylidene-deca-2,4,6,8-tetraenoic acid",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(2E,4E,6E,8E)-10-keto-10-[[(3R,4S,6R)-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]deca-2,4,6,8-tetraenoic acid",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C25H32O6/c1-18(2)12-13-21-24(3,31-21)20-16-19(14-15-25(20)17-29-25)30-23(28)11-9-7-5-4-6-8-10-22(26)27/h4-12,19-21H,13-17H2,1-3H3,(H,26,27)/b6-4+,7-5+,10-8+,11-9+/t19-,20-,21-,24-,25+/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "XEBKKDOGEUUHMT-DVLBASHQSA-N"
} |
pubchem_compound_19 | Phomopsuidiol | {
"Name": "Phomopsuidiol",
"Compound_Description": [
"Phomopsuidiol is a natural product found in Phomopsis with data available."
],
"SMILES": "COCC(C1=CC=C(C=C1)O)O",
"PUBCHEM_IUPAC_NAME": "4-[(1R)-1-hydroxy-2-methoxyethyl]phenol",
"PUBCHEM_IUPAC_OPENEYE_NAME": "4-[(1R)-1-hydroxy-2-methoxy-ethyl]phenol",
"PUBCHEM_IUPAC_CAS_NAME": "4-[(1R)-1-hydroxy-2-methoxyethyl]phenol",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "4-[(1R)-2-methoxy-1-oxidanyl-ethyl]phenol",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "4-[(1R)-1-hydroxy-2-methoxy-ethyl]phenol",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C9H12O3/c1-12-6-9(11)7-2-4-8(10)5-3-7/h2-5,9-11H,6H2,1H3/t9-/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "PETGYPBYTINWKW-VIFPVBQESA-N"
} |
pubchem_compound_20 | Dendryphiellic acid B | {
"Name": "Dendryphiellic acid B",
"Compound_Description": [
"Dendryphiellic acid B is a medium-chain fatty acid."
],
"SMILES": "CC(CCO)C=CC=CC(=O)O",
"PUBCHEM_IUPAC_NAME": "(2E,4E,6S)-8-hydroxy-6-methylocta-2,4-dienoic acid",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(2E,4E,6S)-8-hydroxy-6-methyl-octa-2,4-dienoic acid",
"PUBCHEM_IUPAC_CAS_NAME": "(2E,4E,6S)-8-hydroxy-6-methylocta-2,4-dienoic acid",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(2E,4E,6S)-6-methyl-8-oxidanyl-octa-2,4-dienoic acid",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(2E,4E,6S)-8-hydroxy-6-methyl-octa-2,4-dienoic acid",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C9H14O3/c1-8(6-7-10)4-2-3-5-9(11)12/h2-5,8,10H,6-7H2,1H3,(H,11,12)/b4-2+,5-3+/t8-/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "KFHQGKGXRZPBOB-YFIBRCQFSA-N"
} |
pubchem_compound_21 | (2R)-7-hydroxy-2-methyl-2,3-dihydrochromen-4-one | {
"Name": "(2R)-7-hydroxy-2-methyl-2,3-dihydrochromen-4-one",
"Compound_Description": [
"(2R)-7-hydroxy-2-methyl-2,3-dihydrochromen-4-one is a natural product found in Kionochaeta pughii with data available."
],
"SMILES": "CC1CC(=O)C2=C(O1)C=C(C=C2)O",
"PUBCHEM_IUPAC_NAME": "(2R)-7-hydroxy-2-methyl-2,3-dihydrochromen-4-one",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(2R)-7-hydroxy-2-methyl-chroman-4-one",
"PUBCHEM_IUPAC_CAS_NAME": "(2R)-7-hydroxy-2-methyl-3,4-dihydro-2H-1-benzopyran-4-one",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(2R)-2-methyl-7-oxidanyl-2,3-dihydrochromen-4-one",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(2R)-7-hydroxy-2-methyl-chroman-4-one",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C10H10O3/c1-6-4-9(12)8-3-2-7(11)5-10(8)13-6/h2-3,5-6,11H,4H2,1H3/t6-/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "CNOJMNDAJUZLGJ-ZCFIWIBFSA-N"
} |
pubchem_compound_22 | (2E,4E,6S,7S)-7-hydroxy-6-methylnona-2,4-dienoic acid | {
"Name": "(2E,4E,6S,7S)-7-hydroxy-6-methylnona-2,4-dienoic acid",
"Compound_Description": [
"(2E,4E,6S,7S)-7-hydroxy-6-methylnona-2,4-dienoic acid is a natural product found in Micromonospora griseorubida with data available."
],
"SMILES": "CCC(C(C)C=CC=CC(=O)O)O",
"PUBCHEM_IUPAC_NAME": "(2E,4E,6S,7S)-7-hydroxy-6-methylnona-2,4-dienoic acid",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(2E,4E,6S,7S)-7-hydroxy-6-methyl-nona-2,4-dienoic acid",
"PUBCHEM_IUPAC_CAS_NAME": "(2E,4E,6S,7S)-7-hydroxy-6-methylnona-2,4-dienoic acid",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(2E,4E,6S,7S)-6-methyl-7-oxidanyl-nona-2,4-dienoic acid",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(2E,4E,6S,7S)-7-hydroxy-6-methyl-nona-2,4-dienoic acid",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C10H16O3/c1-3-9(11)8(2)6-4-5-7-10(12)13/h4-9,11H,3H2,1-2H3,(H,12,13)/b6-4+,7-5+/t8-,9-/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "GAGPGLNKJBDMHP-FPQCLNLHSA-N"
} |
pubchem_compound_23 | (4R)-4-[(2R)-4-oxopentan-2-yl]cyclohexene-1-carboxylic acid | {
"Name": "(4R)-4-[(2R)-4-oxopentan-2-yl]cyclohexene-1-carboxylic acid",
"Compound_Description": [
"(4R)-4-[(2R)-4-oxopentan-2-yl]cyclohexene-1-carboxylic acid is a natural product found in Cedrus libani with data available."
],
"SMILES": "CC(CC(=O)C)C1CCC(=CC1)C(=O)O",
"PUBCHEM_IUPAC_NAME": "(4R)-4-[(2R)-4-oxopentan-2-yl]cyclohexene-1-carboxylic acid",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(4R)-4-[(1R)-1-methyl-3-oxo-butyl]cyclohexene-1-carboxylic acid",
"PUBCHEM_IUPAC_CAS_NAME": "(4R)-4-[(2R)-4-oxopentan-2-yl]-1-cyclohexenecarboxylic acid",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(4R)-4-[(2R)-4-oxidanylidenepentan-2-yl]cyclohexene-1-carboxylic acid",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(4R)-4-[(1R)-3-keto-1-methyl-butyl]cyclohexene-1-carboxylic acid",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C12H18O3/c1-8(7-9(2)13)10-3-5-11(6-4-10)12(14)15/h5,8,10H,3-4,6-7H2,1-2H3,(H,14,15)/t8-,10+/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "XZILMTFQXIMXQT-SCZZXKLOSA-N"
} |
pubchem_compound_24 | (4S)-4-[(2R)-4-oxopentan-2-yl]cyclohexene-1-carboxylic acid | {
"Name": "(4S)-4-[(2R)-4-oxopentan-2-yl]cyclohexene-1-carboxylic acid",
"Compound_Description": [
"(4S)-4-[(2R)-4-oxopentan-2-yl]cyclohexene-1-carboxylic acid is a natural product found in Cedrus libani with data available."
],
"SMILES": "CC(CC(=O)C)C1CCC(=CC1)C(=O)O",
"PUBCHEM_IUPAC_NAME": "(4S)-4-[(2R)-4-oxopentan-2-yl]cyclohexene-1-carboxylic acid",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(4S)-4-[(1R)-1-methyl-3-oxo-butyl]cyclohexene-1-carboxylic acid",
"PUBCHEM_IUPAC_CAS_NAME": "(4S)-4-[(2R)-4-oxopentan-2-yl]-1-cyclohexenecarboxylic acid",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(4S)-4-[(2R)-4-oxidanylidenepentan-2-yl]cyclohexene-1-carboxylic acid",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(4S)-4-[(1R)-3-keto-1-methyl-butyl]cyclohexene-1-carboxylic acid",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C12H18O3/c1-8(7-9(2)13)10-3-5-11(6-4-10)12(14)15/h5,8,10H,3-4,6-7H2,1-2H3,(H,14,15)/t8-,10-/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "XZILMTFQXIMXQT-PSASIEDQSA-N"
} |
pubchem_compound_25 | (2S,3S,5Z)-5-ethylidene-2-hydroxy-2,3-dimethylhexanedioic acid | {
"Name": "(2S,3S,5Z)-5-ethylidene-2-hydroxy-2,3-dimethylhexanedioic acid",
"Compound_Description": [
"(2S,3S,5Z)-5-ethylidene-2-hydroxy-2,3-dimethylhexanedioic acid is a natural product found in Senecio angulatus with data available."
],
"SMILES": "CC=C(CC(C)C(C)(C(=O)O)O)C(=O)O",
"PUBCHEM_IUPAC_NAME": "(2S,3S,5Z)-5-ethylidene-2-hydroxy-2,3-dimethylhexanedioic acid",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(2S,3S,5Z)-5-ethylidene-2-hydroxy-2,3-dimethyl-hexanedioic acid",
"PUBCHEM_IUPAC_CAS_NAME": "(2S,3S,5Z)-5-ethylidene-2-hydroxy-2,3-dimethylhexanedioic acid",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(2S,3S,5Z)-5-ethylidene-2,3-dimethyl-2-oxidanyl-hexanedioic acid",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(2S,3S,5Z)-5-ethylidene-2-hydroxy-2,3-dimethyl-adipic acid",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C10H16O5/c1-4-7(8(11)12)5-6(2)10(3,15)9(13)14/h4,6,15H,5H2,1-3H3,(H,11,12)(H,13,14)/b7-4-/t6-,10-/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "CEYWPVCZMDVGLZ-SUVLDYJTSA-N"
} |
pubchem_compound_26 | (E,5R,6S)-6-hydroxy-3,5,6-trimethylhept-2-enedioic acid | {
"Name": "(E,5R,6S)-6-hydroxy-3,5,6-trimethylhept-2-enedioic acid",
"Compound_Description": [
"(E,5R,6S)-6-hydroxy-3,5,6-trimethylhept-2-enedioic acid is a natural product found in Senecio nemorensis with data available."
],
"SMILES": "CC(CC(=CC(=O)O)C)C(C)(C(=O)O)O",
"PUBCHEM_IUPAC_NAME": "(E,5R,6S)-6-hydroxy-3,5,6-trimethylhept-2-enedioic acid",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(E,5R,6S)-6-hydroxy-3,5,6-trimethyl-hept-2-enedioic acid",
"PUBCHEM_IUPAC_CAS_NAME": "(E,5R,6S)-6-hydroxy-3,5,6-trimethyl-2-heptenedioic acid",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(E,5R,6S)-3,5,6-trimethyl-6-oxidanyl-hept-2-enedioic acid",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(E,5R,6S)-6-hydroxy-3,5,6-trimethyl-hept-2-enedioic acid",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C10H16O5/c1-6(5-8(11)12)4-7(2)10(3,15)9(13)14/h5,7,15H,4H2,1-3H3,(H,11,12)(H,13,14)/b6-5+/t7-,10+/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "SBPBKRGXKIVQRJ-HIGCGDNMSA-N"
} |
pubchem_compound_27 | (1R,3S,7S,8Z,10S)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one | {
"Name": "(1R,3S,7S,8Z,10S)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one",
"Compound_Description": [
"(1R,3S,7S,8Z,10S)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one is a natural product found in Botryotrichum with data available."
],
"SMILES": "CC1CC2C(O2)C=CC(CC(=O)O1)O",
"PUBCHEM_IUPAC_NAME": "(1R,3S,7S,8Z,10S)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(1R,3S,7S,8Z,10S)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one",
"PUBCHEM_IUPAC_CAS_NAME": "(1R,3S,7S,8Z,10S)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(1R,3S,7S,8Z,10S)-3-methyl-7-oxidanyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(1R,3S,7S,8Z,10S)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C10H14O4/c1-6-4-9-8(14-9)3-2-7(11)5-10(12)13-6/h2-3,6-9,11H,4-5H2,1H3/b3-2-/t6-,7+,8-,9+/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "JCWPVPJYCLLPQL-AQZFUDGLSA-N"
} |
pubchem_compound_28 | methyl (2Z,3E,5E,7E,9E)-2-ethylidene-11-[(1R,4R,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate | {
"Name": "methyl (2Z,3E,5E,7E,9E)-2-ethylidene-11-[(1R,4R,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate",
"Compound_Description": [
"methyl (2Z,3E,5E,7E,9E)-2-ethylidene-11-[(1R,4R,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate is a natural product found in Fusarium tricinctum with data available."
],
"SMILES": "CC=C(C=C(C)C=CC=CC=C(C)C(=O)C12C(O1)C(NC2=O)(CCO)O)C(=O)OC",
"PUBCHEM_IUPAC_NAME": "methyl (2Z,3E,5E,7E,9E)-2-ethylidene-11-[(1R,4R,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate",
"PUBCHEM_IUPAC_OPENEYE_NAME": "methyl (2Z,3E,5E,7E,9E)-2-ethylidene-11-[(1R,4R,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxo-undeca-3,5,7,9-tetraenoate",
"PUBCHEM_IUPAC_CAS_NAME": "(2Z,3E,5E,7E,9E)-2-ethylidene-11-[(1R,4R,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoic acid methyl ester",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "methyl (2Z,3E,5E,7E,9E)-2-ethylidene-11-[(1R,4R,5R)-4-(2-hydroxyethyl)-4-oxidanyl-2-oxidanylidene-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,10-dimethyl-11-oxidanylidene-undeca-3,5,7,9-tetraenoate",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(2Z,3E,5E,7E,9E)-2-ethylidene-11-[(1R,4R,5R)-4-hydroxy-4-(2-hydroxyethyl)-2-keto-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-11-keto-4,10-dimethyl-undeca-3,5,7,9-tetraenoic acid methyl ester",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C22H27NO7/c1-5-16(18(26)29-4)13-14(2)9-7-6-8-10-15(3)17(25)22-19(30-22)21(28,11-12-24)23-20(22)27/h5-10,13,19,24,28H,11-12H2,1-4H3,(H,23,27)/b8-6+,9-7+,14-13+,15-10+,16-5-/t19-,21+,22-/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "OHWILISHWFHITP-LGNKLOIOSA-N"
} |
pubchem_compound_29 | [(1S,2S,4S,5R,6R,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-4,5-bis[[(2R)-2-methylbutanoyl]oxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate | {
"Name": "[(1S,2S,4S,5R,6R,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-4,5-bis[[(2R)-2-methylbutanoyl]oxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate",
"Compound_Description": [
"[(1S,2S,4S,5R,6R,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-4,5-bis[[(2R)-2-methylbutanoyl]oxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is a natural product found in Euonymus hamiltonianus with data available."
],
"SMILES": "CCC(C)C(=O)OC1CC(C23C(C(CC(C2(C1OC(=O)C(C)CC)COC(=O)C)OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)(C)O",
"PUBCHEM_IUPAC_NAME": "[(1S,2S,4S,5R,6R,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-4,5-bis[[(2R)-2-methylbutanoyl]oxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate",
"PUBCHEM_IUPAC_OPENEYE_NAME": "[(1S,2S,4S,5R,6R,7S,9R,12R)-12-acetoxy-6-(acetoxymethyl)-2-hydroxy-2,10,10-trimethyl-4,5-bis[[(2R)-2-methylbutanoyl]oxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate",
"PUBCHEM_IUPAC_CAS_NAME": "benzoic acid [(1S,2S,4S,5R,6R,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-4,5-bis[(2R)-2-methyl-1-oxobutoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] ester",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "[(1S,2S,4S,5R,6R,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-4,5-bis[[(2R)-2-methylbutanoyl]oxy]-2-oxidanyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "benzoic acid [(1S,2S,4S,5R,6R,7S,9R,12R)-12-acetoxy-6-(acetoxymethyl)-2-hydroxy-2,10,10-trimethyl-4,5-bis[[(2R)-2-methylbutanoyl]oxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] ester",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C36H50O12/c1-10-20(3)30(39)45-26-18-34(9,42)36-28(44-23(6)38)25(33(7,8)48-36)17-27(46-32(41)24-15-13-12-14-16-24)35(36,19-43-22(5)37)29(26)47-31(40)21(4)11-2/h12-16,20-21,25-29,42H,10-11,17-19H2,1-9H3/t20-,21-,25-,26+,27+,28-,29+,34+,35-,36+/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "QVQZNEIQAZVOQQ-LFVYPRLYSA-N"
} |
pubchem_compound_30 | [(1R,2R,4S,7R,9R,10R,12S)-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate | {
"Name": "[(1R,2R,4S,7R,9R,10R,12S)-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate",
"Compound_Description": [
"[(1R,2R,4S,7R,9R,10R,12S)-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate is a trichothecene."
],
"SMILES": "CC1=CC2C(CC1OC(=O)CC(C)C)(C3(CC(C(C34CO4)O2)O)C)COC(=O)C",
"PUBCHEM_IUPAC_NAME": "[(1R,2R,4S,7R,9R,10R,12S)-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate",
"PUBCHEM_IUPAC_OPENEYE_NAME": "[(1R,2R,4S,7R,9R,10R,12S)-2-(acetoxymethyl)-10-hydroxy-1,5-dimethyl-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate",
"PUBCHEM_IUPAC_CAS_NAME": "3-methylbutanoic acid [(1R,2R,4S,7R,9R,10R,12S)-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethyl-4-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]yl] ester",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "[(1R,2R,4S,7R,9R,10R,12S)-2-(acetyloxymethyl)-1,5-dimethyl-10-oxidanyl-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "3-methylbutyric acid [(1R,2R,4S,7R,9R,10R,12S)-2-(acetoxymethyl)-10-hydroxy-1,5-dimethyl-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] ester",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C22H32O7/c1-12(2)6-18(25)28-16-9-21(10-26-14(4)23)17(7-13(16)3)29-19-15(24)8-20(21,5)22(19)11-27-22/h7,12,15-17,19,24H,6,8-11H2,1-5H3/t15-,16+,17-,19-,20-,21-,22+/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "QIEPESYLHXEYLK-WTKUDMQKSA-N"
} |
pubchem_compound_31 | (Z,9R,10R,11S)-9,10,11-trihydroxyoctadec-12-enoic acid | {
"Name": "(Z,9R,10R,11S)-9,10,11-trihydroxyoctadec-12-enoic acid",
"Compound_Description": [
"(Z,9R,10R,11S)-9,10,11-trihydroxyoctadec-12-enoic acid is a natural product found in Boehmeria nivea with data available."
],
"SMILES": "CCCCCC=CC(C(C(CCCCCCCC(=O)O)O)O)O",
"PUBCHEM_IUPAC_NAME": "(Z,9R,10R,11S)-9,10,11-trihydroxyoctadec-12-enoic acid",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(Z,9R,10R,11S)-9,10,11-trihydroxyoctadec-12-enoic acid",
"PUBCHEM_IUPAC_CAS_NAME": "(Z,9R,10R,11S)-9,10,11-trihydroxy-12-octadecenoic acid",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(Z,9R,10R,11S)-9,10,11-tris(oxidanyl)octadec-12-enoic acid",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(Z,9R,10R,11S)-9,10,11-trihydroxyoctadec-12-enoic acid",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C18H34O5/c1-2-3-4-6-9-12-15(19)18(23)16(20)13-10-7-5-8-11-14-17(21)22/h9,12,15-16,18-20,23H,2-8,10-11,13-14H2,1H3,(H,21,22)/b12-9-/t15-,16+,18-/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "JHGVFGJXFVIYSM-COLIAFHWSA-N"
} |
pubchem_compound_32 | Asterinin D | {
"Name": "Asterinin D",
"Compound_Description": [
"Asterinin D is a natural product found in Aster tataricus with data available."
],
"SMILES": "CCC(C(=O)NC(CO)C(=O)NC(CC(=O)NC(CC)C(=O)O)C1=CC=CC=C1)NC(=O)C2=CC=CN2",
"PUBCHEM_IUPAC_NAME": "(2S)-2-[[(3S)-3-[[(2S)-3-hydroxy-2-[[(2S)-2-(1H-pyrrole-2-carbonylamino)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoic acid",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(2S)-2-[[(3S)-3-[[(2S)-3-hydroxy-2-[[(2S)-2-(1H-pyrrole-2-carbonylamino)butanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]butanoic acid",
"PUBCHEM_IUPAC_CAS_NAME": "(2S)-2-[[(3S)-3-[[(2S)-3-hydroxy-1-oxo-2-[[(2S)-1-oxo-2-[[oxo(1H-pyrrol-2-yl)methyl]amino]butyl]amino]propyl]amino]-1-oxo-3-phenylpropyl]amino]butanoic acid",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(2S)-2-[[(3S)-3-[[(2S)-3-oxidanyl-2-[[(2S)-2-(1H-pyrrol-2-ylcarbonylamino)butanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]butanoic acid",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(2S)-2-[[(3S)-3-[[(2S)-3-hydroxy-2-[[(2S)-2-(1H-pyrrole-2-carbonylamino)butanoyl]amino]propanoyl]amino]-3-phenyl-propanoyl]amino]butyric acid",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C25H33N5O7/c1-3-16(28-23(34)18-11-8-12-26-18)22(33)30-20(14-31)24(35)29-19(15-9-6-5-7-10-15)13-21(32)27-17(4-2)25(36)37/h5-12,16-17,19-20,26,31H,3-4,13-14H2,1-2H3,(H,27,32)(H,28,34)(H,29,35)(H,30,33)(H,36,37)/t16-,17-,19-,20-/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "MSWRFBPAGLGJCX-ZULIPRJHSA-N"
} |
pubchem_compound_33 | (3S)-3,6-dimethylheptane-2,4-dione | {
"Name": "(3S)-3,6-dimethylheptane-2,4-dione",
"Compound_Description": [
"(3S)-3,6-dimethylheptane-2,4-dione is a natural product found in Megaselia halterata with data available."
],
"SMILES": "CC(C)CC(=O)C(C)C(=O)C",
"PUBCHEM_IUPAC_NAME": "(3S)-3,6-dimethylheptane-2,4-dione",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(3S)-3,6-dimethylheptane-2,4-dione",
"PUBCHEM_IUPAC_CAS_NAME": "(3S)-3,6-dimethylheptane-2,4-dione",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(3S)-3,6-dimethylheptane-2,4-dione",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(3S)-3,6-dimethylheptane-2,4-dione",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C9H16O2/c1-6(2)5-9(11)7(3)8(4)10/h6-7H,5H2,1-4H3/t7-/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "BEWPTSWPIROTRC-ZETCQYMHSA-N"
} |
pubchem_compound_34 | N-[(2S,3R,4R,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]acetamide | {
"Name": "N-[(2S,3R,4R,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]acetamide",
"Compound_Description": [
"N-[(2S,3R,4R,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]acetamide is a N-acyl-hexosamine."
],
"SMILES": "CC(=O)NC1C(C(C(OC1OC2C(C(OC(C2O)O)CO)O)CO)O)O",
"PUBCHEM_IUPAC_NAME": "N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]acetamide",
"PUBCHEM_IUPAC_OPENEYE_NAME": "N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-tetrahydropyran-3-yl]acetamide",
"PUBCHEM_IUPAC_CAS_NAME": "N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(2R,3S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-3-oxanyl]acetamide",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "N-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-3,5,6-tris(oxidanyl)oxan-4-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl]ethanamide",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-methylol-2-[(2R,3S,4S,5R,6R)-2,3,5-trihydroxy-6-methylol-tetrahydropyran-4-yl]oxy-tetrahydropyran-3-yl]acetamide",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C14H25NO11/c1-4(18)15-7-10(21)8(19)5(2-16)25-14(7)26-12-9(20)6(3-17)24-13(23)11(12)22/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14+/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "IXWNIYCPCRHGAE-ICIGWGHZSA-N"
} |
pubchem_compound_35 | [(1S,2S,4S,5R,6R,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-4-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-5-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate | {
"Name": "[(1S,2S,4S,5R,6R,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-4-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-5-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate",
"Compound_Description": [
"[(1S,2S,4S,5R,6R,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-4-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-5-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate is a natural product found in Euonymus europaeus and Euonymus hamiltonianus with data available."
],
"SMILES": "CCC(C)C(=O)OC1C(CC(C23C1(C(CC(C2OC(=O)C)C(O3)(C)C)OC(=O)C4=COC=C4)COC(=O)C)(C)O)OC(=O)C5=COC=C5",
"PUBCHEM_IUPAC_NAME": "[(1S,2S,4S,5R,6R,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-4-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-5-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate",
"PUBCHEM_IUPAC_OPENEYE_NAME": "[(1S,2S,4S,5R,6R,7S,9R,12R)-12-acetoxy-6-(acetoxymethyl)-4-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-5-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate",
"PUBCHEM_IUPAC_CAS_NAME": "3-furancarboxylic acid [(1S,2S,4S,5R,6R,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-4-[3-furanyl(oxo)methoxy]-2-hydroxy-2,10,10-trimethyl-5-[(2R)-2-methyl-1-oxobutoxy]-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] ester",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "[(1S,2S,4S,5R,6R,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-4-(furan-3-ylcarbonyloxy)-2,10,10-trimethyl-5-[(2R)-2-methylbutanoyl]oxy-2-oxidanyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "furan-3-carboxylic acid [(1S,2S,4S,5R,6R,7S,9R,12R)-12-acetoxy-6-(acetoxymethyl)-4-(3-furoyloxy)-2-hydroxy-2,10,10-trimethyl-5-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] ester",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C34H42O14/c1-8-18(2)28(37)47-27-24(45-29(38)21-9-11-41-15-21)14-32(7,40)34-26(44-20(4)36)23(31(5,6)48-34)13-25(33(27,34)17-43-19(3)35)46-30(39)22-10-12-42-16-22/h9-12,15-16,18,23-27,40H,8,13-14,17H2,1-7H3/t18-,23-,24+,25+,26-,27+,32+,33-,34+/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "REUGOQDHLPXDSB-KXPOPUKOSA-N"
} |
pubchem_compound_36 | (2R,3R,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol | {
"Name": "(2R,3R,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol",
"Compound_Description": [
"(2R,3R,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol is a natural product found in Primula veris with data available."
],
"SMILES": "C(C(C1C(C(C(C(O1)O)O)O)O)O)O",
"PUBCHEM_IUPAC_NAME": "(2R,3R,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(2R,3R,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]tetrahydropyran-2,3,4,5-tetrol",
"PUBCHEM_IUPAC_CAS_NAME": "(2R,3R,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(2R,3R,4S,5S,6R)-6-[(1R)-1,2-bis(oxidanyl)ethyl]oxane-2,3,4,5-tetrol",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(2R,3R,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]tetrahydropyran-2,3,4,5-tetrol",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3+,4+,5-,6-,7-/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "BGWQRWREUZVRGI-AMRQHQFISA-N"
} |
pubchem_compound_37 | (E,8R)-9-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide | {
"Name": "(E,8R)-9-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide",
"Compound_Description": [
"(E,8R)-9-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide is a natural product found in Capsicum annuum with data available."
],
"SMILES": "CC(CO)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC",
"PUBCHEM_IUPAC_NAME": "(E,8R)-9-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(E,8R)-9-hydroxy-N-[(4-hydroxy-3-methoxy-phenyl)methyl]-8-methyl-non-6-enamide",
"PUBCHEM_IUPAC_CAS_NAME": "(E,8R)-9-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(E,8R)-N-[(3-methoxy-4-oxidanyl-phenyl)methyl]-8-methyl-9-oxidanyl-non-6-enamide",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(E,8R)-9-hydroxy-8-methyl-N-vanillyl-non-6-enamide",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C18H27NO4/c1-14(13-20)7-5-3-4-6-8-18(22)19-12-15-9-10-16(21)17(11-15)23-2/h5,7,9-11,14,20-21H,3-4,6,8,12-13H2,1-2H3,(H,19,22)/b7-5+/t14-/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "OCVIWAFGWPJVGZ-HZRUHFOJSA-N"
} |
pubchem_compound_38 | (E,8S)-9-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide | {
"Name": "(E,8S)-9-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide",
"Compound_Description": [
"(E,8S)-9-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide is a natural product found in Capsicum annuum with data available."
],
"SMILES": "CC(CO)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC",
"PUBCHEM_IUPAC_NAME": "(E,8S)-9-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(E,8S)-9-hydroxy-N-[(4-hydroxy-3-methoxy-phenyl)methyl]-8-methyl-non-6-enamide",
"PUBCHEM_IUPAC_CAS_NAME": "(E,8S)-9-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonenamide",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(E,8S)-N-[(3-methoxy-4-oxidanyl-phenyl)methyl]-8-methyl-9-oxidanyl-non-6-enamide",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(E,8S)-9-hydroxy-8-methyl-N-vanillyl-non-6-enamide",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C18H27NO4/c1-14(13-20)7-5-3-4-6-8-18(22)19-12-15-9-10-16(21)17(11-15)23-2/h5,7,9-11,14,20-21H,3-4,6,8,12-13H2,1-2H3,(H,19,22)/b7-5+/t14-/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "OCVIWAFGWPJVGZ-DYLGSBMWSA-N"
} |
pubchem_compound_39 | (E,2S)-4-(3,4-dimethoxyphenyl)but-3-en-2-ol | {
"Name": "(E,2S)-4-(3,4-dimethoxyphenyl)but-3-en-2-ol",
"Compound_Description": [
"(E,2S)-4-(3,4-dimethoxyphenyl)but-3-en-2-ol is a natural product found in Zingiber montanum with data available."
],
"SMILES": "CC(C=CC1=CC(=C(C=C1)OC)OC)O",
"PUBCHEM_IUPAC_NAME": "(E,2S)-4-(3,4-dimethoxyphenyl)but-3-en-2-ol",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(E,2S)-4-(3,4-dimethoxyphenyl)but-3-en-2-ol",
"PUBCHEM_IUPAC_CAS_NAME": "(E,2S)-4-(3,4-dimethoxyphenyl)-3-buten-2-ol",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(E,2S)-4-(3,4-dimethoxyphenyl)but-3-en-2-ol",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(E,2S)-4-(3,4-dimethoxyphenyl)but-3-en-2-ol",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C12H16O3/c1-9(13)4-5-10-6-7-11(14-2)12(8-10)15-3/h4-9,13H,1-3H3/b5-4+/t9-/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "CHBJKIQNRSVFBW-MOVJSRMASA-N"
} |
pubchem_compound_40 | [(2R)-2,3-dihydroxypropyl] heptadecanoate | {
"Name": "[(2R)-2,3-dihydroxypropyl] heptadecanoate",
"Compound_Description": [
"[(2R)-2,3-dihydroxypropyl] heptadecanoate is a natural product found in Gynura japonica with data available."
],
"SMILES": "CCCCCCCCCCCCCCCCC(=O)OCC(CO)O",
"PUBCHEM_IUPAC_NAME": "[(2R)-2,3-dihydroxypropyl] heptadecanoate",
"PUBCHEM_IUPAC_OPENEYE_NAME": "[(2R)-2,3-dihydroxypropyl] heptadecanoate",
"PUBCHEM_IUPAC_CAS_NAME": "heptadecanoic acid [(2R)-2,3-dihydroxypropyl] ester",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "[(2R)-2,3-bis(oxidanyl)propyl] heptadecanoate",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "heptadecanoic acid [(2R)-2,3-dihydroxypropyl] ester",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C20H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h19,21-22H,2-18H2,1H3/t19-/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "SVUQHVRAGMNPLW-LJQANCHMSA-N"
} |
pubchem_compound_41 | (1S,2R,3S,9R,10R,17R)-3-(3,5-dihydroxyphenyl)-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol | {
"Name": "(1S,2R,3S,9R,10R,17R)-3-(3,5-dihydroxyphenyl)-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol",
"Compound_Description": [
"(1S,2R,3S,9R,10R,17R)-3-(3,5-dihydroxyphenyl)-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol is a natural product found in Vatica rassak with data available."
],
"SMILES": "C1=CC(=CC=C1C2C3C(C4=C(C=C(C=C4O)O)C5C(OC6=C5C3=C(C2C7=CC(=CC(=C7)O)O)C(=C6)O)C8=CC=C(C=C8)O)C9=CC=C(C=C9)O)O",
"PUBCHEM_IUPAC_NAME": "(1S,2R,3S,9R,10R,17R)-3-(3,5-dihydroxyphenyl)-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(1S,2R,3S,9R,10R,17R)-3-(3,5-dihydroxyphenyl)-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol",
"PUBCHEM_IUPAC_CAS_NAME": "(1S,2R,3S,9R,10R,17R)-3-(3,5-dihydroxyphenyl)-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(1S,2R,3S,9R,10R,17R)-3-[3,5-bis(oxidanyl)phenyl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(1S,2R,3S,9R,10R,17R)-3-(3,5-dihydroxyphenyl)-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)38-31(50)18-32-39-37(42(51-32)21-5-11-25(45)12-6-21)29-16-28(48)17-30(49)36(29)34(40(33)41(38)39)20-3-9-24(44)10-4-20/h1-18,33-35,37,40,42-50H/t33-,34+,35+,37+,40-,42-/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "MBGBQHRAJPLAPN-LKYZZBOGSA-N"
} |
pubchem_compound_42 | (2S,3S,4R,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid | {
"Name": "(2S,3S,4R,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",
"Compound_Description": [
"(2S,3S,4R,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is a natural product found in Syzygium cumini with data available."
],
"SMILES": "C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O",
"PUBCHEM_IUPAC_NAME": "(2S,3S,4R,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(2S,3S,4R,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid",
"PUBCHEM_IUPAC_CAS_NAME": "(2S,3S,4R,5R,6S)-6-[[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-1-benzopyran-3-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(2S,3S,4R,5R,6S)-6-[5,7-bis(oxidanyl)-4-oxidanylidene-2-[3,4,5-tris(oxidanyl)phenyl]chromen-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(2S,3S,4R,5R,6S)-6-[5,7-dihydroxy-4-keto-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C21H18O14/c22-6-3-7(23)11-10(4-6)33-17(5-1-8(24)12(26)9(25)2-5)18(13(11)27)34-21-16(30)14(28)15(29)19(35-21)20(31)32/h1-4,14-16,19,21-26,28-30H,(H,31,32)/t14-,15+,16-,19+,21-/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "MBWOCQLTCWTIJE-OAWSQYKSSA-N"
} |
pubchem_compound_43 | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol | {
"Name": "(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol",
"Compound_Description": [
"(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is a natural product found in Solanum aculeastrum and Solanum dulcamara with data available."
],
"SMILES": "CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1",
"PUBCHEM_IUPAC_NAME": "(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol",
"PUBCHEM_IUPAC_CAS_NAME": "(2S,3R,4R,5R,6S)-2-[[(2R,3R,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-16-spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicos-18-ene-6,2'-piperidine]yl]oxy]-5-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-3-oxanyl]oxy]-6-methyloxane-3,4,5-triol",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-6-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-oxan-3-yl]oxy-6-methyl-oxane-3,4,5-triol",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-2-methylol-6-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]eicos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20-,21-,22-,24-,25+,26-,27-,28-,29+,30-,31-,32-,33+,34+,35+,36+,37-,38-,39+,40-,41-,42+,43-,44-,45-/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "MBWUSSKCCUMJHO-XTFFGKRZSA-N"
} |
pubchem_compound_44 | 4-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one | {
"Name": "4-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one",
"Compound_Description": [
"4-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one is a natural product found in Andrographis paniculata with data available."
],
"SMILES": "CC12CCC(C(C1CCC(=C)C2CCC3=CCOC3=O)(C)COC4C(C(C(C(O4)CO)O)O)O)O",
"PUBCHEM_IUPAC_NAME": "4-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one",
"PUBCHEM_IUPAC_OPENEYE_NAME": "4-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylene-5-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]decalin-1-yl]ethyl]-2H-furan-5-one",
"PUBCHEM_IUPAC_CAS_NAME": "4-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylene-5-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "4-[2-[(1R,4aS,5R,6R,8aR)-5-[[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-5,8a-dimethyl-2-methylidene-6-oxidanyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "4-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylene-5-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]decalin-1-yl]ethyl]-2H-furan-5-one",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C26H40O9/c1-14-4-7-18-25(2,16(14)6-5-15-9-11-33-23(15)32)10-8-19(28)26(18,3)13-34-24-22(31)21(30)20(29)17(12-27)35-24/h9,16-22,24,27-31H,1,4-8,10-13H2,2-3H3/t16-,17-,18+,19-,20-,21+,22+,24-,25-,26+/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "MEEPUSVTMHGIPC-RDOOMHSUSA-N"
} |
pubchem_compound_45 | [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-6-methylsulfanyl-N-sulfooxyhexanimidothioate | {
"Name": "[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-6-methylsulfanyl-N-sulfooxyhexanimidothioate",
"Compound_Description": [
"[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-6-methylsulfanyl-N-sulfooxyhexanimidothioate is a natural product found in Erysimum rhaeticum and Dimorphocarpa wislizeni with data available."
],
"SMILES": "CSCCCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O",
"PUBCHEM_IUPAC_NAME": "[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-6-methylsulfanyl-N-sulfooxyhexanimidothioate",
"PUBCHEM_IUPAC_OPENEYE_NAME": "[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1Z)-6-methylsulfanyl-N-sulfooxy-hexanimidothioate",
"PUBCHEM_IUPAC_CAS_NAME": "(1Z)-6-(methylthio)-N-sulfooxyhexanimidothioic acid [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] ester",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "[(2R,3R,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (1Z)-6-methylsulfanyl-N-sulfooxy-hexanimidothioate",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(1Z)-6-(methylthio)-N-sulfoxy-hexanimidothioic acid [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C13H25NO9S3/c1-24-6-4-2-3-5-9(14-23-26(19,20)21)25-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/b14-9-/t8-,10-,11+,12+,13+/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "MEFPHTVXBPLRLX-BRXBVWLPSA-N"
} |
pubchem_compound_46 | [(11S,12R,13S,14R,37R,38S,39S,56R)-11,37-diformyl-4,5,6,14,20,21,22,25,26,30,31,32,44,45,46,49,50,56-octadecahydroxy-9,17,35,41,53,59-hexaoxo-38-(3,4,5-trihydroxybenzoyl)oxy-2,10,16,28,36,40,54,60-octaoxanonacyclo[37.11.6.413,27.03,8.018,23.029,34.042,47.048,52.024,58]hexaconta-1(50),3,5,7,18,20,22,24,26,29,31,33,42,44,46,48,51,57-octadecaen-12-yl] 3,4,5-trihydroxybenzoate | {
"Name": "[(11S,12R,13S,14R,37R,38S,39S,56R)-11,37-diformyl-4,5,6,14,20,21,22,25,26,30,31,32,44,45,46,49,50,56-octadecahydroxy-9,17,35,41,53,59-hexaoxo-38-(3,4,5-trihydroxybenzoyl)oxy-2,10,16,28,36,40,54,60-octaoxanonacyclo[37.11.6.413,27.03,8.018,23.029,34.042,47.048,52.024,58]hexaconta-1(50),3,5,7,18,20,22,24,26,29,31,33,42,44,46,48,51,57-octadecaen-12-yl] 3,4,5-trihydroxybenzoate",
"Compound_Description": [
"[(11S,12R,13S,14R,37R,38S,39S,56R)-11,37-diformyl-4,5,6,14,20,21,22,25,26,30,31,32,44,45,46,49,50,56-octadecahydroxy-9,17,35,41,53,59-hexaoxo-38-(3,4,5-trihydroxybenzoyl)oxy-2,10,16,28,36,40,54,60-octaoxanonacyclo[37.11.6.413,27.03,8.018,23.029,34.042,47.048,52.024,58]hexaconta-1(50),3,5,7,18,20,22,24,26,29,31,33,42,44,46,48,51,57-octadecaen-12-yl] 3,4,5-trihydroxybenzoate is a natural product found in Punica granatum, Oenothera tetraptera, and other organisms with data available."
],
"SMILES": "C1C(C2C(C(OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC(C(C(C(OC(=O)C6=CC(=C(C(=C6OC7=C(C(=C(C(=C7)C(=O)O2)C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O)O)O)C=O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C1=CC(=C(C(=C15)O)O)O)O)O)O)O)O)O)C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O",
"PUBCHEM_IUPAC_NAME": "[(11S,12R,13S,14R,37R,38S,39S,56R)-11,37-diformyl-4,5,6,14,20,21,22,25,26,30,31,32,44,45,46,49,50,56-octadecahydroxy-9,17,35,41,53,59-hexaoxo-38-(3,4,5-trihydroxybenzoyl)oxy-2,10,16,28,36,40,54,60-octaoxanonacyclo[37.11.6.413,27.03,8.018,23.029,34.042,47.048,52.024,58]hexaconta-1(50),3,5,7,18,20,22,24,26,29,31,33,42,44,46,48,51,57-octadecaen-12-yl] 3,4,5-trihydroxybenzoate",
"PUBCHEM_IUPAC_OPENEYE_NAME": "[(11S,12R,13S,14R,37R,38S,39S,56R)-11,37-diformyl-4,5,6,14,20,21,22,25,26,30,31,32,44,45,46,49,50,56-octadecahydroxy-9,17,35,41,53,59-hexaoxo-38-(3,4,5-trihydroxybenzoyl)oxy-2,10,16,28,36,40,54,60-octaoxanonacyclo[37.11.6.413,27.03,8.018,23.029,34.042,47.048,52.024,58]hexaconta-1(50),3,5,7,18,20,22,24,26,29,31,33,42,44,46,48,51,57-octadecaen-12-yl] 3,4,5-trihydroxybenzoate",
"PUBCHEM_IUPAC_CAS_NAME": "3,4,5-trihydroxybenzoic acid [(11S,12R,13S,14R,37R,38S,39S,56R)-11,37-diformyl-4,5,6,14,20,21,22,25,26,30,31,32,44,45,46,49,50,56-octadecahydroxy-9,17,35,41,53,59-hexaoxo-38-[oxo-(3,4,5-trihydroxyphenyl)methoxy]-2,10,16,28,36,40,54,60-octaoxanonacyclo[37.11.6.413,27.03,8.018,23.029,34.042,47.048,52.024,58]hexaconta-1(50),3,5,7,18,20,22,24,26,29,31,33,42,44,46,48,51,57-octadecaen-12-yl] ester",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "[(11S,12R,13S,14R,37R,38S,39S,56R)-11,37-dimethanoyl-4,5,6,14,20,21,22,25,26,30,31,32,44,45,46,49,50,56-octadecakis(oxidanyl)-9,17,35,41,53,59-hexakis(oxidanylidene)-38-[3,4,5-tris(oxidanyl)phenyl]carbonyloxy-2,10,16,28,36,40,54,60-octaoxanonacyclo[37.11.6.413,27.03,8.018,23.029,34.042,47.048,52.024,58]hexaconta-1(50),3,5,7,18,20,22,24,26,29,31,33,42,44,46,48,51,57-octadecaen-12-yl] 3,4,5-tris(oxidanyl)benzoate",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "3,4,5-trihydroxybenzoic acid [(11S,12R,13S,14R,37R,38S,39S,56R)-11,37-diformyl-38-galloyloxy-4,5,6,14,20,21,22,25,26,30,31,32,44,45,46,49,50,56-octadecahydroxy-9,17,35,41,53,59-hexaketo-2,10,16,28,36,40,54,60-octaoxanonacyclo[37.11.6.413,27.03,8.018,23.029,34.042,47.048,52.024,58]hexaconta-1(50),3,5,7,18,20,22,24,26,29,31,33,42,44,46,48,51,57-octadecaen-12-yl] ester",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C68H48O44/c69-11-35-59(111-61(95)15-1-23(71)41(81)24(72)2-15)57-32(80)14-104-64(98)19-9-33(47(87)51(91)39(19)38-18(65(99)109-57)6-28(76)44(84)50(38)90)105-55-21(7-29(77)45(85)53(55)93)67(101)108-36(12-70)60(112-62(96)16-3-25(73)42(82)26(74)4-16)58-31(79)13-103-63(97)17-5-27(75)43(83)49(89)37(17)40-20(66(100)110-58)10-34(48(88)52(40)92)106-56-22(68(102)107-35)8-30(78)46(86)54(56)94/h1-12,31-32,35-36,57-60,71-94H,13-14H2/t31-,32-,35+,36-,57+,58+,59-,60+/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "MGFJAOIDAUFIHI-AQTHVLBGSA-N"
} |
pubchem_compound_47 | [(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3S,4S,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate | {
"Name": "[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3S,4S,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate",
"Compound_Description": [
"[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3S,4S,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is a natural product found in Calendula officinalis with data available."
],
"SMILES": "CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C",
"PUBCHEM_IUPAC_NAME": "[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3S,4S,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate",
"PUBCHEM_IUPAC_OPENEYE_NAME": "[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3S,4S,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate",
"PUBCHEM_IUPAC_CAS_NAME": "(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[[(2S,3S,4S,5R,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] ester",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3S,4S,5R,6S)-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3S,4S,5R,6S)-3,5-dihydroxy-6-methylol-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C48H78O18/c1-43(2)14-16-48(42(60)66-40-36(58)34(56)31(53)25(20-50)62-40)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-41-37(59)38(32(54)26(21-51)63-41)65-39-35(57)33(55)30(52)24(19-49)61-39/h8,23-41,49-59H,9-21H2,1-7H3/t23-,24+,25+,26-,27-,28+,29-,30-,31+,32+,33-,34+,35+,36+,37-,38-,39-,40-,41+,45-,46+,47+,48-/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "MHCDFIFLMYBWIV-FNVAMZJJSA-N"
} |
pubchem_compound_48 | (3S,11S)-3,7,14-trihydroxy-18,18-dimethyl-11-(3-methylbut-2-enyl)-2,10,17-trioxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),4(9),5,7,14,16(21),19-heptaen-12-one | {
"Name": "(3S,11S)-3,7,14-trihydroxy-18,18-dimethyl-11-(3-methylbut-2-enyl)-2,10,17-trioxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),4(9),5,7,14,16(21),19-heptaen-12-one",
"Compound_Description": [
"(3S,11S)-3,7,14-trihydroxy-18,18-dimethyl-11-(3-methylbut-2-enyl)-2,10,17-trioxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),4(9),5,7,14,16(21),19-heptaen-12-one is a natural product found in Morus cathayana with data available."
],
"SMILES": "CC(=CCC12C(=O)C3=C(C4=C(C=C3O)OC(C=C4)(C)C)OC1(C5=C(O2)C=C(C=C5)O)O)C",
"PUBCHEM_IUPAC_NAME": "(3S,11S)-3,7,14-trihydroxy-18,18-dimethyl-11-(3-methylbut-2-enyl)-2,10,17-trioxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),4(9),5,7,14,16(21),19-heptaen-12-one",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(3S,11S)-3,7,14-trihydroxy-18,18-dimethyl-11-(3-methylbut-2-enyl)-2,10,17-trioxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),4(9),5,7,14,16(21),19-heptaen-12-one",
"PUBCHEM_IUPAC_CAS_NAME": "(3S,11S)-3,7,14-trihydroxy-18,18-dimethyl-11-(3-methylbut-2-enyl)-2,10,17-trioxapentacyclo[11.8.0.03,11.04,9.016,21]heneicosa-1(13),4(9),5,7,14,16(21),19-heptaen-12-one",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(3S,11S)-18,18-dimethyl-11-(3-methylbut-2-enyl)-3,7,14-tris(oxidanyl)-2,10,17-trioxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),4(9),5,7,14,16(21),19-heptaen-12-one",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(3S,11S)-3,7,14-trihydroxy-18,18-dimethyl-11-(3-methylbut-2-enyl)-2,10,17-trioxapentacyclo[11.8.0.03,11.04,9.016,21]heneicosa-1(13),4(9),5,7,14,16(21),19-heptaen-12-one",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C25H24O7/c1-13(2)7-10-24-22(28)20-17(27)12-18-15(8-9-23(3,4)30-18)21(20)32-25(24,29)16-6-5-14(26)11-19(16)31-24/h5-9,11-12,26-27,29H,10H2,1-4H3/t24-,25-/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "MHRZMNXTSUHNDN-DQEYMECFSA-N"
} |
pubchem_compound_49 | (3S,5S,8S,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine | {
"Name": "(3S,5S,8S,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine",
"Compound_Description": [
"(3S,5S,8S,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine is a natural product found in Sarcococca hookeriana with data available."
],
"SMILES": "CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)N)C)C)N(C)C",
"PUBCHEM_IUPAC_NAME": "(3S,5S,8S,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(3S,5S,8S,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine",
"PUBCHEM_IUPAC_CAS_NAME": "(3S,5S,8S,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(3S,5S,8S,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "[(1S)-1-[(3S,5S,8S,9S,10S,13S,14S,17S)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-dimethyl-amine",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C23H42N2/c1-15(25(4)5)19-8-9-20-18-7-6-16-14-17(24)10-12-22(16,2)21(18)11-13-23(19,20)3/h15-21H,6-14,24H2,1-5H3/t15-,16-,17-,18+,19+,20-,21-,22-,23+/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "MJGLREGOLPEPID-JEJAFJGVSA-N"
} |
pubchem_compound_50 | 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one | {
"Name": "5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one",
"Compound_Description": [
"5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one is a natural product found in Viola philippica with data available."
],
"SMILES": "C1C(C(C(C(O1)C2=C3C(=C(C(=C2O)C4C(C(C(C(O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O",
"PUBCHEM_IUPAC_NAME": "5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one",
"PUBCHEM_IUPAC_OPENEYE_NAME": "5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-8-[(2R,3R,4R,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]chromen-4-one",
"PUBCHEM_IUPAC_CAS_NAME": "5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-8-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-oxanyl]-1-benzopyran-4-one",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "6-[(2S,3R,4R,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)-8-[(2R,3R,4R,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]chromen-4-one",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]-8-[(2R,3R,4R,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]chromone",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18-,21+,22-,23-,25-,26+/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "MMDUKUSNQNWVET-RGWGFBPQSA-N"
} |
pubchem_compound_51 | [(10R,11S)-10-[(14R,15R,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate | {
"Name": "[(10R,11S)-10-[(14R,15R,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate",
"Compound_Description": [
"[(10R,11S)-10-[(14R,15R,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate is a natural product found in Kunzea ambigua, Pleroma heteromallum, and Castanea sativa with data available."
],
"SMILES": "C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O",
"PUBCHEM_IUPAC_NAME": "[(10R,11S)-10-[(14R,15R,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate",
"PUBCHEM_IUPAC_OPENEYE_NAME": "[(10R,11S)-10-[(14R,15R,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate",
"PUBCHEM_IUPAC_CAS_NAME": "3,4,5-trihydroxybenzoic acid [(10R,11S)-10-[(14R,15R,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] ester",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "[(10R,11S)-10-[(14R,15R,19S)-2,3,4,7,8,9,19-heptakis(oxidanyl)-12,17-bis(oxidanylidene)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexakis(oxidanyl)-8,14-bis(oxidanylidene)-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-tris(oxidanyl)benzoate",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "3,4,5-trihydroxybenzoic acid [(10R,11S)-10-[(14R,15R,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-diketo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-diketo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] ester",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2/t16-,32-,34+,35+,36-/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "MMQXBTULXAEKQE-ZMCFAECESA-N"
} |
pubchem_compound_52 | (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid | {
"Name": "(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid",
"Compound_Description": [
"(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid is a natural product found in Polygala glomerata with data available."
],
"SMILES": "CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)CO)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)C)OC(=O)C=CC9=CC(=C(C=C9)OC)OC)O)O)O)OC1C(C(C(CO1)OC1C(C(C(C(O1)CO)O)O)O)O)O",
"PUBCHEM_IUPAC_NAME": "(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid",
"PUBCHEM_IUPAC_CAS_NAME": "(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[[(2S,3S,4S,5R,6R)-3-[[(2S,3R,4S,5R,6S)-5-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-3,4-dihydroxy-6-methyl-2-oxanyl]oxy]-5-[(E)-3-(3,4-dimethoxyphenyl)-1-oxoprop-2-enoxy]-4-hydroxy-6-methyl-2-oxanyl]oxy-oxomethyl]-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3S,4S,5R,6R)-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5R,6S)-5-[(2R,3S,4R,5R)-5-[(2S,3R,4S,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-3,4-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-4-oxidanyl-oxan-2-yl]oxycarbonyl-6b-(hydroxymethyl)-3-[(2S,3S,4S,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,6a,11,11,14b-pentamethyl-2-oxidanyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5-[(E)-3-(3,4-dimethoxyphenyl)acryloyl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxycarbonyl-2-hydroxy-4,6a,11,11,14b-pentamethyl-6b-methylol-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C70H104O32/c1-29-54(99-58-49(82)45(78)39(27-92-58)97-60-50(83)46(79)43(76)37(25-71)95-60)48(81)52(85)59(93-29)100-56-53(86)55(98-42(75)15-11-31-10-13-35(90-8)36(22-31)91-9)30(2)94-62(56)102-64(89)69-19-18-65(3,4)23-33(69)32-12-14-40-66(5)24-34(74)57(101-61-51(84)47(80)44(77)38(26-72)96-61)68(7,63(87)88)41(66)16-17-67(40,6)70(32,28-73)21-20-69/h10-13,15,22,29-30,33-34,37-41,43-62,71-74,76-86H,14,16-21,23-28H2,1-9H3,(H,87,88)/b15-11+/t29-,30+,33-,34-,37-,38-,39+,40+,41+,43-,44-,45-,46-,47-,48-,49-,50+,51-,52+,53-,54-,55-,56-,57-,58+,59-,60-,61+,62-,66+,67+,68-,69-,70-/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "MNXFXXWQAAMVMW-JKUZWRKMSA-N"
} |
pubchem_compound_53 | (2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol | {
"Name": "(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol",
"Compound_Description": [
"(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol is a natural product found in Dioscorea cirrhosa with data available."
],
"SMILES": "C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C(C(=CC(=C34)O)O)C5C(C(OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O",
"PUBCHEM_IUPAC_NAME": "(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-yl]chromane-3,5,7-triol",
"PUBCHEM_IUPAC_CAS_NAME": "(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(2R,3S,4S)-2-[3,4-bis(oxidanyl)phenyl]-4-[(2S,3S)-2-[3,4-bis(oxidanyl)phenyl]-3,5,7-tris(oxidanyl)-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3R,4R)-2-[3,4-bis(oxidanyl)phenyl]-3,5,7-tris(oxidanyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-yl]chroman-3,5,7-triol",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37+,38-,39+,40-,41-,42+,43+/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "MOJZMWJRUKIQGL-BGYBHLRFSA-N"
} |
pubchem_compound_54 | (1R,2S,5R,9S,12R,16R)-5-ethenyl-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-11,13-dione | {
"Name": "(1R,2S,5R,9S,12R,16R)-5-ethenyl-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-11,13-dione",
"Compound_Description": [
"(1R,2S,5R,9S,12R,16R)-5-ethenyl-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-11,13-dione is a natural product found in Oryza sativa with data available."
],
"SMILES": "CC1(CCC2C(=CC3C4C2(CCC(=O)C4(C(=O)O3)C)C)C1)C=C",
"PUBCHEM_IUPAC_NAME": "(1R,2S,5R,9S,12R,16R)-5-ethenyl-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-11,13-dione",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(1R,2S,5R,9S,12R,16R)-1,5,12-trimethyl-5-vinyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-11,13-dione",
"PUBCHEM_IUPAC_CAS_NAME": "(1R,2S,5R,9S,12R,16R)-5-ethenyl-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-11,13-dione",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(1R,2S,5R,9S,12R,16R)-5-ethenyl-1,5,12-trimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-11,13-dione",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(1R,2S,5R,9S,12R,16R)-1,5,12-trimethyl-5-vinyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-11,13-quinone",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C20H26O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-14,16H,1,6-9,11H2,2-4H3/t13-,14-,16+,18+,19+,20-/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "MPHXYQVSOFGNEN-VNFKARMWSA-N"
} |
pubchem_compound_55 | (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,12R,13S,16S)-8-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol | {
"Name": "(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,12R,13S,16S)-8-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol",
"Compound_Description": [
"(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,12R,13S,16S)-8-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol is a natural product found in Momordica charantia with data available."
],
"SMILES": "CC(CC=CC(C)(C)OC)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)OC4)C)C",
"PUBCHEM_IUPAC_NAME": "(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,12R,13S,16S)-8-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,12R,13S,16S)-8-[(E,1R)-5-methoxy-1,5-dimethyl-hex-3-enyl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]tetrahydropyran-3,4,5-triol",
"PUBCHEM_IUPAC_CAS_NAME": "(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,12R,13S,16S)-8-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,12R,13S,16S)-8-[(E,2R)-6-methoxy-6-methyl-hept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(2R,3R,4R,5S,6R)-2-[[(1S,4S,5S,8R,9R,12R,13S,16S)-8-[(E,1R)-5-methoxy-1,5-dimethyl-hex-3-enyl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C37H60O8/c1-22(10-9-15-32(2,3)42-8)23-13-16-35(7)25-14-17-37-26(36(25,21-43-37)19-18-34(23,35)6)11-12-27(33(37,4)5)45-31-30(41)29(40)28(39)24(20-38)44-31/h9,14-15,17,22-31,38-41H,10-13,16,18-21H2,1-8H3/b15-9+/t22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,34-,35+,36-,37+/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "MQGABSJZVJOSCX-IZSXVOFISA-N"
} |
pubchem_compound_56 | methyl (1R,2R,3R,5S)-8-methyl-3-[(E)-3-phenylprop-2-enoyl]oxy-8-azabicyclo[3.2.1]octane-2-carboxylate | {
"Name": "methyl (1R,2R,3R,5S)-8-methyl-3-[(E)-3-phenylprop-2-enoyl]oxy-8-azabicyclo[3.2.1]octane-2-carboxylate",
"Compound_Description": [
"methyl (1R,2R,3R,5S)-8-methyl-3-[(E)-3-phenylprop-2-enoyl]oxy-8-azabicyclo[3.2.1]octane-2-carboxylate is a natural product found in Erythroxylum with data available."
],
"SMILES": "CN1C2CCC1C(C(C2)OC(=O)C=CC3=CC=CC=C3)C(=O)OC",
"PUBCHEM_IUPAC_NAME": "methyl (1R,2R,3R,5S)-8-methyl-3-[(E)-3-phenylprop-2-enoyl]oxy-8-azabicyclo[3.2.1]octane-2-carboxylate",
"PUBCHEM_IUPAC_OPENEYE_NAME": "methyl (1R,2R,3R,5S)-8-methyl-3-[(E)-3-phenylprop-2-enoyl]oxy-8-azabicyclo[3.2.1]octane-2-carboxylate",
"PUBCHEM_IUPAC_CAS_NAME": "(1R,2R,3R,5S)-8-methyl-3-[(E)-1-oxo-3-phenylprop-2-enoxy]-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "methyl (1R,2R,3R,5S)-8-methyl-3-[(E)-3-phenylprop-2-enoyl]oxy-8-azabicyclo[3.2.1]octane-2-carboxylate",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(1R,2R,3R,5S)-8-methyl-3-[(E)-3-phenylacryloyl]oxy-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C19H23NO4/c1-20-14-9-10-15(20)18(19(22)23-2)16(12-14)24-17(21)11-8-13-6-4-3-5-7-13/h3-8,11,14-16,18H,9-10,12H2,1-2H3/b11-8+/t14-,15+,16+,18+/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "MQIXMJWNEKUAOZ-KCFXOXMASA-N"
} |
pubchem_compound_57 | PCB-1262 | {
"Name": "PCB-1262",
"Compound_Description": [
"Pcb-1262 is a clear colorless viscous liquid. (NTP, 1992)"
],
"SMILES": "CC1=NN=C(C=C1)N2C(C(=C(C3=CC=C(C=C3)C(C)C)O)C(=O)C2=O)C4=CC=C(C=C4)C(=O)C.CC1=NN=C(C=C1)N2C(C(=C(C3=CC=C(C=C3)C4CCCCC4)O)C(=O)C2=O)C5=CC=C(C=C5)OC(F)(F)F.CC1=NN=C(C=C1)N2C(C(=C(C3=CC=C(C=C3)C(C)(C)C)O)C(=O)C2=O)C4=CC=C(C=C4)OC(F)(F)F.CC1=NN=C(C=C1)N2C(C(=C(C3=CC=C(C=C3)C(C)C)O)C(=O)C2=O)C4=CC=NC=C4.CC1=NN=C(C=C1)N2C(C(=C(C3=CN=C(C=C3)C(F)(F)F)O)C(=O)C2=O)C4=CC=C(C=C4)OC(F)(F)F",
"PUBCHEM_IUPAC_NAME": "5-(4-acetylphenyl)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[(4-cyclohexylphenyl)-hydroxymethylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methylpyridazin-3-yl)-5-pyridin-4-ylpyrrolidine-2,3-dione;4-[hydroxy-[6-(trifluoromethyl)pyridin-3-yl]methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione",
"PUBCHEM_IUPAC_OPENEYE_NAME": "5-(4-acetylphenyl)-4-[hydroxy-(4-isopropylphenyl)methylene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-dione;4-[(4-tert-butylphenyl)-hydroxy-methylene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[(4-cyclohexylphenyl)-hydroxy-methylene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[hydroxy-(4-isopropylphenyl)methylene]-1-(6-methylpyridazin-3-yl)-5-(4-pyridyl)pyrrolidine-2,3-dione;4-[hydroxy-[6-(trifluoromethyl)-3-pyridyl]methylene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione",
"PUBCHEM_IUPAC_CAS_NAME": "5-(4-acetylphenyl)-4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methyl-3-pyridazinyl)pyrrolidine-2,3-dione;4-[(4-tert-butylphenyl)-hydroxymethylidene]-1-(6-methyl-3-pyridazinyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[(4-cyclohexylphenyl)-hydroxymethylidene]-1-(6-methyl-3-pyridazinyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione;4-[hydroxy-(4-propan-2-ylphenyl)methylidene]-1-(6-methyl-3-pyridazinyl)-5-pyridin-4-ylpyrrolidine-2,3-dione;4-[hydroxy-[6-(trifluoromethyl)-3-pyridinyl]methylidene]-1-(6-methyl-3-pyridazinyl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "4-[(4-tert-butylphenyl)-oxidanyl-methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyloxy)phenyl]pyrrolidine-2,3-dione;4-[(4-cyclohexylphenyl)-oxidanyl-methylidene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethyloxy)phenyl]pyrrolidine-2,3-dione;5-(4-ethanoylphenyl)-1-(6-methylpyridazin-3-yl)-4-[oxidanyl-(4-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione;1-(6-methylpyridazin-3-yl)-4-[oxidanyl-(4-propan-2-ylphenyl)methylidene]-5-pyridin-4-yl-pyrrolidine-2,3-dione;1-(6-methylpyridazin-3-yl)-4-[oxidanyl-[6-(trifluoromethyl)pyridin-3-yl]methylidene]-5-[4-(trifluoromethyloxy)phenyl]pyrrolidine-2,3-dione",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "5-(4-acetylphenyl)-4-[hydroxy(p-cumenyl)methylene]-1-(6-methylpyridazin-3-yl)pyrrolidine-2,3-quinone;4-[(4-tert-butylphenyl)-hydroxy-methylene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-quinone;4-[(4-cyclohexylphenyl)-hydroxy-methylene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-quinone;4-[hydroxy(p-cumenyl)methylene]-1-(6-methylpyridazin-3-yl)-5-(4-pyridyl)pyrrolidine-2,3-quinone;4-[hydroxy-[6-(trifluoromethyl)-3-pyridyl]methylene]-1-(6-methylpyridazin-3-yl)-5-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-quinone",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C29H26F3N3O4.C27H24F3N3O4.C27H25N3O4.C24H22N4O3.C23H14F6N4O4/c1-17-7-16-23(34-33-17)35-25(20-12-14-22(15-13-20)39-29(30,31)32)24(27(37)28(35)38)26(36)21-10-8-19(9-11-21)18-5-3-2-4-6-18;1-15-5-14-20(32-31-15)33-22(16-8-12-19(13-9-16)37-27(28,29)30)21(24(35)25(33)36)23(34)17-6-10-18(11-7-17)26(2,3)4;1-15(2)18-6-12-21(13-7-18)25(32)23-24(20-10-8-19(9-11-20)17(4)31)30(27(34)26(23)33)22-14-5-16(3)28-29-22;1-14(2)16-5-7-18(8-6-16)22(29)20-21(17-10-12-25-13-11-17)28(24(31)23(20)30)19-9-4-15(3)26-27-19;1-11-2-9-16(32-31-11)33-18(12-3-6-14(7-4-12)37-23(27,28)29)17(20(35)21(33)36)19(34)13-5-8-15(30-10-13)22(24,25)26/h7-16,18,25,36H,2-6H2,1H3;5-14,22,34H,1-4H3;5-15,24,32H,1-4H3;4-14,21,29H,1-3H3;2-10,18,34H,1H3",
"PUBCHEM_IUPAC_INCHIKEY": "KXDFVYDRSWURND-UHFFFAOYSA-N"
} |
pubchem_compound_58 | [(5S,7R,8R,9R,10S,11R,13S,17R)-11-hydroxy-17-[(2S,5R)-2-hydroxy-5-(2-methylpropyl)-2,5-dihydrofuran-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate | {
"Name": "[(5S,7R,8R,9R,10S,11R,13S,17R)-11-hydroxy-17-[(2S,5R)-2-hydroxy-5-(2-methylpropyl)-2,5-dihydrofuran-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate",
"Compound_Description": [
"[(5S,7R,8R,9R,10S,11R,13S,17R)-11-hydroxy-17-[(2S,5R)-2-hydroxy-5-(2-methylpropyl)-2,5-dihydrofuran-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate is a natural product found in Azadirachta excelsa with data available."
],
"SMILES": "CC(C)CC1C=C(C(O1)O)C2CC=C3C2(CC(C4C3(C(CC5C4(C=CC(=O)C5(C)C)C)OC(=O)C)C)O)C",
"PUBCHEM_IUPAC_NAME": "[(5S,7R,8R,9R,10S,11R,13S,17R)-11-hydroxy-17-[(2S,5R)-2-hydroxy-5-(2-methylpropyl)-2,5-dihydrofuran-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate",
"PUBCHEM_IUPAC_OPENEYE_NAME": "[(5S,7R,8R,9R,10S,11R,13S,17R)-11-hydroxy-17-[(2S,5R)-2-hydroxy-5-isobutyl-2,5-dihydrofuran-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate",
"PUBCHEM_IUPAC_CAS_NAME": "acetic acid [(5S,7R,8R,9R,10S,11R,13S,17R)-11-hydroxy-17-[(2S,5R)-2-hydroxy-5-(2-methylpropyl)-2,5-dihydrofuran-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] ester",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "[(5S,7R,8R,9R,10S,11R,13S,17R)-4,4,8,10,13-pentamethyl-17-[(2S,5R)-5-(2-methylpropyl)-2-oxidanyl-2,5-dihydrofuran-3-yl]-11-oxidanyl-3-oxidanylidene-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] ethanoate",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "acetic acid [(5S,7R,8R,9R,10S,11R,13S,17R)-11-hydroxy-17-[(2S,5R)-2-hydroxy-5-isobutyl-2,5-dihydrofuran-3-yl]-3-keto-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] ester",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C32H46O6/c1-17(2)13-19-14-20(28(36)38-19)21-9-10-23-31(21,7)16-22(34)27-30(6)12-11-25(35)29(4,5)24(30)15-26(32(23,27)8)37-18(3)33/h10-12,14,17,19,21-22,24,26-28,34,36H,9,13,15-16H2,1-8H3/t19-,21+,22-,24-,26-,27-,28+,30+,31+,32-/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "MUYYQGZLSSBBNW-PQTZZZTCSA-N"
} |
pubchem_compound_59 | (1S,2R,5S,8S,9S,10S,11S)-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid | {
"Name": "(1S,2R,5S,8S,9S,10S,11S)-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid",
"Compound_Description": [
"(1S,2R,5S,8S,9S,10S,11S)-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid is a natural product found in Anemia phyllitidis, Thlaspi arvense, and other organisms with data available."
],
"SMILES": "CC12CCCC3(C1C(C45C3CCC(C4)C(=C)C5)C(=O)O)COC2=O",
"PUBCHEM_IUPAC_NAME": "(1S,2R,5S,8S,9S,10S,11S)-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(1S,2R,5S,8S,9S,10S,11S)-11-methyl-6-methylene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid",
"PUBCHEM_IUPAC_CAS_NAME": "(1S,2R,5S,8S,9S,10S,11S)-11-methyl-6-methylene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(1S,2R,5S,8S,9S,10S,11S)-11-methyl-6-methylidene-12-oxidanylidene-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(1S,2R,5S,8S,9S,10S,11S)-12-keto-11-methyl-6-methylene-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C20H26O4/c1-11-8-20-9-12(11)4-5-13(20)19-7-3-6-18(2,17(23)24-10-19)15(19)14(20)16(21)22/h12-15H,1,3-10H2,2H3,(H,21,22)/t12-,13-,14+,15+,18-,19-,20+/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "MXCOJKLBLFWFNI-VBFYFJBNSA-N"
} |
pubchem_compound_60 | [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E,3S)-3-hydroxy-N-sulfooxypent-4-enimidothioate | {
"Name": "[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E,3S)-3-hydroxy-N-sulfooxypent-4-enimidothioate",
"Compound_Description": [
"[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E,3S)-3-hydroxy-N-sulfooxypent-4-enimidothioate is a natural product found in Schouwia purpurea, Cynophalla flexuosa, and other organisms with data available."
],
"SMILES": "C=CC(CC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O)O",
"PUBCHEM_IUPAC_NAME": "[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E,3S)-3-hydroxy-N-sulfooxypent-4-enimidothioate",
"PUBCHEM_IUPAC_OPENEYE_NAME": "[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1E,3S)-3-hydroxy-N-sulfooxy-pent-4-enimidothioate",
"PUBCHEM_IUPAC_CAS_NAME": "(1E,3S)-3-hydroxy-N-sulfooxy-4-pentenimidothioic acid [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] ester",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (1E,3S)-3-oxidanyl-N-sulfooxy-pent-4-enimidothioate",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(1E,3S)-3-hydroxy-N-sulfoxy-pent-4-enimidothioic acid [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/b12-7+/t5-,6-,8+,9+,10-,11-/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "MYHSVHWQEVDFQT-RQLYGXMCSA-N"
} |
pubchem_compound_61 | [(1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | {
"Name": "[(1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate",
"Compound_Description": [
"[(1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is a natural product found in Veronica officinalis, Veronica bellidioides, and other organisms with data available."
],
"SMILES": "C1=COC(C2C1C(C3C2(O3)CO)OC(=O)C=CC4=CC(=C(C=C4)O)O)OC5C(C(C(C(O5)CO)O)O)O",
"PUBCHEM_IUPAC_NAME": "[(1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate",
"PUBCHEM_IUPAC_OPENEYE_NAME": "[(1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate",
"PUBCHEM_IUPAC_CAS_NAME": "(E)-3-(3,4-dihydroxyphenyl)-2-propenoic acid [(1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] ester",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "[(1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-[(2S,3S,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoate",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(E)-3-(3,4-dihydroxyphenyl)acrylic acid [(1S,2S,4S,5S,6S,10S)-2-methylol-10-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] ester",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C24H28O13/c25-8-14-17(30)18(31)19(32)23(34-14)36-22-16-11(5-6-33-22)20(21-24(16,9-26)37-21)35-15(29)4-2-10-1-3-12(27)13(28)7-10/h1-7,11,14,16-23,25-28,30-32H,8-9H2/b4-2+/t11-,14+,16+,17+,18+,19-,20-,21-,22-,23-,24+/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "MZQXNUBTVLKMLP-TWRVJLRFSA-N"
} |
pubchem_compound_62 | [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate | {
"Name": "[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate",
"Compound_Description": [
"[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is a natural product found in Ligustrum robustum with data available."
],
"SMILES": "CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC=C(C=C3)O)COC(=O)C=CC4=CC=C(C=C4)O)O)O)O)O",
"PUBCHEM_IUPAC_NAME": "[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate",
"PUBCHEM_IUPAC_OPENEYE_NAME": "[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate",
"PUBCHEM_IUPAC_CAS_NAME": "(E)-3-(4-hydroxyphenyl)-2-propenoic acid [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]methyl ester",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "[(2R,3R,4S,5R,6R)-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2S,3R,4S,5S,6R)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(E)-3-(4-hydroxyphenyl)acrylic acid [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl ester",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C29H36O13/c1-15-22(33)24(35)25(36)29(40-15)42-27-23(34)20(14-39-21(32)11-6-16-2-7-18(30)8-3-16)41-28(26(27)37)38-13-12-17-4-9-19(31)10-5-17/h2-11,15,20,22-31,33-37H,12-14H2,1H3/b11-6+/t15-,20-,22-,23-,24+,25-,26-,27+,28-,29+/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "NACKALNITXFLJE-AEDUKRRPSA-N"
} |
pubchem_compound_63 | rel-(2R,3R)-2,3-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-methyl-5-benzofuranethanol | {
"Name": "rel-(2R,3R)-2,3-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-methyl-5-benzofuranethanol",
"Compound_Description": [
"rel-(2R,3R)-2,3-Dihydro-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3-methyl-5-benzofuranethanol is a natural product found in Myristica fragrans with data available."
],
"SMILES": "CC1C(OC2=C1C=C(C=C2OC)CCO)C3=CC(=C(C=C3)O)OC",
"PUBCHEM_IUPAC_NAME": "4-[(2S,3S)-5-(2-hydroxyethyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol",
"PUBCHEM_IUPAC_OPENEYE_NAME": "4-[(2S,3S)-5-(2-hydroxyethyl)-7-methoxy-3-methyl-2,3-dihydrobenzofuran-2-yl]-2-methoxy-phenol",
"PUBCHEM_IUPAC_CAS_NAME": "4-[(2S,3S)-5-(2-hydroxyethyl)-7-methoxy-3-methyl-2,3-dihydrobenzofuran-2-yl]-2-methoxyphenol",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "4-[(2S,3S)-5-(2-hydroxyethyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxy-phenol",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "4-[(2S,3S)-5-(2-hydroxyethyl)-7-methoxy-3-methyl-coumaran-2-yl]-2-methoxy-phenol",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C19H22O5/c1-11-14-8-12(6-7-20)9-17(23-3)19(14)24-18(11)13-4-5-15(21)16(10-13)22-2/h4-5,8-11,18,20-21H,6-7H2,1-3H3/t11-,18-/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "NBJKTAQUPAAPLZ-VOJFVSQTSA-N"
} |
pubchem_compound_64 | (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol | {
"Name": "(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol",
"Compound_Description": [
"(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol is a natural product found in Cladogynos orientalis and Caroxylon tetrandrum with data available."
],
"SMILES": "COC1=CC(=CC(=C1OC)OC)OC2C(C(C(C(O2)CO)O)O)O",
"PUBCHEM_IUPAC_NAME": "(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)tetrahydropyran-3,4,5-triol",
"PUBCHEM_IUPAC_CAS_NAME": "(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(2R,3R,4S,5R,6S)-2-methylol-6-(3,4,5-trimethoxyphenoxy)tetrahydropyran-3,4,5-triol",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C15H22O9/c1-20-8-4-7(5-9(21-2)14(8)22-3)23-15-13(19)12(18)11(17)10(6-16)24-15/h4-5,10-13,15-19H,6H2,1-3H3/t10-,11+,12+,13-,15-/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "NBLLRWANAFOKON-NLRWUALESA-N"
} |
pubchem_compound_65 | (1S,11R,18R)-4,5,15,16,18-pentamethoxy-10-methyl-19-oxa-10-azatetracyclo[9.8.0.02,7.012,17]nonadeca-2,4,6,12(17),13,15-hexaene | {
"Name": "(1S,11R,18R)-4,5,15,16,18-pentamethoxy-10-methyl-19-oxa-10-azatetracyclo[9.8.0.02,7.012,17]nonadeca-2,4,6,12(17),13,15-hexaene",
"Compound_Description": [
"(1S,11R,18R)-4,5,15,16,18-pentamethoxy-10-methyl-19-oxa-10-azatetracyclo[9.8.0.02,7.012,17]nonadeca-2,4,6,12(17),13,15-hexaene is a natural product found in Papaver tatricum, Papaver bracteatum, and Papaver nudicaule with data available."
],
"SMILES": "CN1CCC2=CC(=C(C=C2C3C1C4=C(C(O3)OC)C(=C(C=C4)OC)OC)OC)OC",
"PUBCHEM_IUPAC_NAME": "(1S,11R,18R)-4,5,15,16,18-pentamethoxy-10-methyl-19-oxa-10-azatetracyclo[9.8.0.02,7.012,17]nonadeca-2,4,6,12(17),13,15-hexaene",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(1S,11R,18R)-4,5,15,16,18-pentamethoxy-10-methyl-19-oxa-10-azatetracyclo[9.8.0.02,7.012,17]nonadeca-2,4,6,12(17),13,15-hexaene",
"PUBCHEM_IUPAC_CAS_NAME": "(1S,11R,18R)-4,5,15,16,18-pentamethoxy-10-methyl-19-oxa-10-azatetracyclo[9.8.0.02,7.012,17]nonadeca-2,4,6,12(17),13,15-hexaene",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(1S,11R,18R)-4,5,15,16,18-pentamethoxy-10-methyl-19-oxa-10-azatetracyclo[9.8.0.02,7.012,17]nonadeca-2,4,6,12(17),13,15-hexaene",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(1S,11R,18R)-4,5,15,16,18-pentamethoxy-10-methyl-19-oxa-10-azatetracyclo[9.8.0.02,7.012,17]nonadeca-2,4,6,12(17),13,15-hexaene",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C23H29NO6/c1-24-10-9-13-11-17(26-3)18(27-4)12-15(13)21-20(24)14-7-8-16(25-2)22(28-5)19(14)23(29-6)30-21/h7-8,11-12,20-21,23H,9-10H2,1-6H3/t20-,21+,23-/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "NGGOLDIRUNJLSH-FUPPJEDESA-N"
} |
pubchem_compound_66 | (1R,2R,3S,4S,5S,8S,9S,12R)-5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid | {
"Name": "(1R,2R,3S,4S,5S,8S,9S,12R)-5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid",
"Compound_Description": [
"(1R,2R,3S,4S,5S,8S,9S,12R)-5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid is a natural product found in Oryza sativa, Zea mays, and Fusarium fujikuroi with data available."
],
"SMILES": "CC12CCC(C(C1C(C34C2CCC(C3)C(=C)C4)C(=O)O)(C)C(=O)O)O",
"PUBCHEM_IUPAC_NAME": "(1R,2R,3S,4S,5S,8S,9S,12R)-5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(1R,2R,3S,4S,5S,8S,9S,12R)-5-hydroxy-4,8-dimethyl-13-methylene-tetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid",
"PUBCHEM_IUPAC_CAS_NAME": "(1R,2R,3S,4S,5S,8S,9S,12R)-5-hydroxy-4,8-dimethyl-13-methylenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(1R,2R,3S,4S,5S,8S,9S,12R)-4,8-dimethyl-13-methylidene-5-oxidanyl-tetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(1R,2R,3S,4S,5S,8S,9S,12R)-5-hydroxy-4,8-dimethyl-13-methylene-tetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C20H28O5/c1-10-8-20-9-11(10)4-5-12(20)18(2)7-6-13(21)19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/t11-,12+,13+,14+,15+,18+,19-,20+/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "NJEWNTGSXKRWKA-XASFKZBDSA-N"
} |
pubchem_compound_67 | [(1R,18S,19S,21S,22S)-6,7,8,11,12,13,22-heptahydroxy-21-(hydroxymethyl)-3,16-dioxo-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-19-yl] 3,4,5-trihydroxybenzoate | {
"Name": "[(1R,18S,19S,21S,22S)-6,7,8,11,12,13,22-heptahydroxy-21-(hydroxymethyl)-3,16-dioxo-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-19-yl] 3,4,5-trihydroxybenzoate",
"Compound_Description": [
"[(1R,18S,19S,21S,22S)-6,7,8,11,12,13,22-heptahydroxy-21-(hydroxymethyl)-3,16-dioxo-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-19-yl] 3,4,5-trihydroxybenzoate is a natural product found in Phyllanthus emblica with data available."
],
"SMILES": "C1=C(C=C(C(=C1O)O)O)C(=O)OC2C3C(C(C(O2)CO)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)O",
"PUBCHEM_IUPAC_NAME": "[(1R,18S,19S,21S,22S)-6,7,8,11,12,13,22-heptahydroxy-21-(hydroxymethyl)-3,16-dioxo-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-19-yl] 3,4,5-trihydroxybenzoate",
"PUBCHEM_IUPAC_OPENEYE_NAME": "[(1R,18S,19S,21S,22S)-6,7,8,11,12,13,22-heptahydroxy-21-(hydroxymethyl)-3,16-dioxo-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-19-yl] 3,4,5-trihydroxybenzoate",
"PUBCHEM_IUPAC_CAS_NAME": "3,4,5-trihydroxybenzoic acid [(1R,18S,19S,21S,22S)-6,7,8,11,12,13,22-heptahydroxy-21-(hydroxymethyl)-3,16-dioxo-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-19-yl] ester",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "[(1R,18S,19S,21S,22S)-21-(hydroxymethyl)-6,7,8,11,12,13,22-heptakis(oxidanyl)-3,16-bis(oxidanylidene)-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-19-yl] 3,4,5-tris(oxidanyl)benzoate",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "3,4,5-trihydroxybenzoic acid [(1R,18S,19S,21S,22S)-6,7,8,11,12,13,22-heptahydroxy-3,16-diketo-21-methylol-2,17,20-trioxatetracyclo[16.3.1.04,9.010,15]docosa-4,6,8,10,12,14-hexaen-19-yl] ester",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C27H22O18/c28-5-13-22-21(38)23(27(42-13)45-24(39)6-1-9(29)16(33)10(30)2-6)44-26(41)8-4-12(32)18(35)20(37)15(8)14-7(25(40)43-22)3-11(31)17(34)19(14)36/h1-4,13,21-23,27-38H,5H2/t13-,21-,22-,23-,27-/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "NJXCTOMVEYVVGG-QPVORAGLSA-N"
} |
pubchem_compound_68 | 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one | {
"Name": "3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one",
"Compound_Description": [
"3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one is a natural product found in Eucommia ulmoides and Actinidia arguta with data available."
],
"SMILES": "C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O",
"PUBCHEM_IUPAC_NAME": "3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one",
"PUBCHEM_IUPAC_OPENEYE_NAME": "3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one",
"PUBCHEM_IUPAC_CAS_NAME": "3-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R)-3,4,5-trihydroxy-2-oxanyl]oxy]-2-oxanyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1-benzopyran-4-one",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "2-[3,4-bis(oxidanyl)phenyl]-3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-[(2S,3R,4R,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromone",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C26H28O16/c27-6-15-18(34)20(36)24(42-25-21(37)17(33)13(32)7-38-25)26(40-15)41-23-19(35)16-12(31)4-9(28)5-14(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,13,15,17-18,20-21,24-34,36-37H,6-7H2/t13-,15-,17-,18-,20+,21-,24-,25+,26+/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "NKFZLEYLWAFYEH-SMBDEOCISA-N"
} |
pubchem_compound_69 | (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,12S,13S,16S)-8-[(2R,4S)-4-methoxy-6-methylhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol | {
"Name": "(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,12S,13S,16S)-8-[(2R,4S)-4-methoxy-6-methylhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol",
"Compound_Description": [
"(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,12S,13S,16S)-8-[(2R,4S)-4-methoxy-6-methylhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol is a natural product found in Momordica charantia with data available."
],
"SMILES": "CC(CC(C=C(C)C)OC)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)OC4)C)C",
"PUBCHEM_IUPAC_NAME": "(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,12S,13S,16S)-8-[(2R,4S)-4-methoxy-6-methylhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,12S,13S,16S)-8-[(1R,3S)-3-methoxy-1,5-dimethyl-hex-4-enyl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]tetrahydropyran-3,4,5-triol",
"PUBCHEM_IUPAC_CAS_NAME": "(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,12S,13S,16S)-8-[(2R,4S)-4-methoxy-6-methylhept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4S,5S,8R,9R,12S,13S,16S)-8-[(2R,4S)-4-methoxy-6-methyl-hept-5-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(2R,3R,4R,5S,6R)-2-[[(1S,4S,5S,8R,9R,12S,13S,16S)-8-[(1R,3S)-3-methoxy-1,5-dimethyl-hex-4-enyl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C37H60O8/c1-21(2)17-23(42-8)18-22(3)24-11-13-35(7)26-12-14-37-27(36(26,20-43-37)16-15-34(24,35)6)9-10-28(33(37,4)5)45-32-31(41)30(40)29(39)25(19-38)44-32/h12,14,17,22-32,38-41H,9-11,13,15-16,18-20H2,1-8H3/t22-,23-,24-,25-,26+,27+,28+,29-,30-,31-,32+,34-,35+,36+,37+/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "NMIXDARFKVGBJR-NXFVYJQPSA-N"
} |
pubchem_compound_70 | (1S,12R,13S,16R,18R)-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-18-carbaldehyde | {
"Name": "(1S,12R,13S,16R,18R)-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-18-carbaldehyde",
"Compound_Description": [
"(1S,12R,13S,16R,18R)-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-18-carbaldehyde is a natural product found in Stereospermum colais, Stereospermum kunthianum, and Stereospermum tetragonum with data available."
],
"SMILES": "CC12CCC3C1C=C4C(=O)C5=CC=CC=C5C(=O)C4(C3(C)C=O)O2",
"PUBCHEM_IUPAC_NAME": "(1S,12R,13S,16R,18R)-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-18-carbaldehyde",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(1S,12R,13S,16R,18R)-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-18-carbaldehyde",
"PUBCHEM_IUPAC_CAS_NAME": "(1S,12R,13S,16R,18R)-16,18-dimethyl-2,9-dioxo-17-oxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-18-carboxaldehyde",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(1S,12R,13S,16R,18R)-16,18-dimethyl-2,9-bis(oxidanylidene)-17-oxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-18-carbaldehyde",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(1S,12R,13S,16R,18R)-2,9-diketo-16,18-dimethyl-17-oxapentacyclo[11.4.1.01,10.03,8.012,16]octadeca-3,5,7,10-tetraene-18-carbaldehyde",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C20H18O4/c1-18(10-21)13-7-8-19(2)14(13)9-15-16(22)11-5-3-4-6-12(11)17(23)20(15,18)24-19/h3-6,9-10,13-14H,7-8H2,1-2H3/t13-,14+,18+,19+,20-/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "NSNGIRMJTMEZBF-LZOZONPPSA-N"
} |
pubchem_compound_71 | [(2R,3S,4S,5S,6S)-5-[(2S,3S,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate | {
"Name": "[(2R,3S,4S,5S,6S)-5-[(2S,3S,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate",
"Compound_Description": [
"[(2R,3S,4S,5S,6S)-5-[(2S,3S,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is a natural product found in Raphanus sativus with data available."
],
"SMILES": "C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC=C(C=C6)O)OC7C(C(C(C(O7)COC(=O)C=CC8=CC(=C(C=C8)O)O)O)O)O)O)O)O",
"PUBCHEM_IUPAC_NAME": "[(2R,3S,4S,5S,6S)-5-[(2S,3S,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate",
"PUBCHEM_IUPAC_OPENEYE_NAME": "[(2R,3S,4S,5S,6S)-5-[(2S,3S,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromenylium-3-yl]oxy-tetrahydropyran-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate",
"PUBCHEM_IUPAC_CAS_NAME": "(E)-3-(4-hydroxyphenyl)-2-propenoic acid [(2R,3S,4S,5S,6S)-5-[[(2S,3S,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]methyl]-3,4,5-trihydroxy-2-oxanyl]oxy]-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-5-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyrylium-3-yl]oxy]-2-oxanyl]methyl ester",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "[(2R,3S,4S,5S,6S)-5-[(2S,3S,4S,5S,6R)-6-[[(E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[5-[(2S,3S,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)-7-oxidanyl-chromenylium-3-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(E)-3-(4-hydroxyphenyl)acrylic acid [(2R,3S,4S,5S,6S)-5-[(2S,3S,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1-benzopyrylium-3-yl]oxy]tetrahydropyran-2-yl]methyl ester",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C51H52O25/c52-19-34-39(60)42(63)45(66)49(73-34)71-32-17-27(55)16-31-28(32)18-33(47(70-31)24-6-10-26(54)11-7-24)72-51-48(44(65)41(62)36(75-51)21-69-37(58)13-4-22-1-8-25(53)9-2-22)76-50-46(67)43(64)40(61)35(74-50)20-68-38(59)14-5-23-3-12-29(56)30(57)15-23/h1-18,34-36,39-46,48-52,60-67H,19-21H2,(H4-,53,54,55,56,57,58,59)/p+1/t34-,35+,36+,39+,40+,41+,42-,43-,44-,45-,46-,48-,49+,50-,51+/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "NXQRKXWUDSNQGA-IDXASDNGSA-O"
} |
pubchem_compound_72 | (1R,2S,10R,13R,15R)-15-methyl-6,17-diazapentacyclo[8.6.1.01,6.02,10.02,13]heptadecane | {
"Name": "(1R,2S,10R,13R,15R)-15-methyl-6,17-diazapentacyclo[8.6.1.01,6.02,10.02,13]heptadecane",
"Compound_Description": [
"(1R,2S,10R,13R,15R)-15-methyl-6,17-diazapentacyclo[8.6.1.01,6.02,10.02,13]heptadecane is a natural product found in Huperzia serrata with data available."
],
"SMILES": "CC1CC2CCC34C25CCCN(C5(C1)N3)CCC4",
"PUBCHEM_IUPAC_NAME": "(1R,2S,10R,13R,15R)-15-methyl-6,17-diazapentacyclo[8.6.1.01,6.02,10.02,13]heptadecane",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(1R,2S,10R,13R,15R)-15-methyl-6,17-diazapentacyclo[8.6.1.01,6.02,10.02,13]heptadecane",
"PUBCHEM_IUPAC_CAS_NAME": "(1R,2S,10R,13R,15R)-15-methyl-6,17-diazapentacyclo[8.6.1.01,6.02,10.02,13]heptadecane",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(1R,2S,10R,13R,15R)-15-methyl-6,17-diazapentacyclo[8.6.1.01,6.02,10.02,13]heptadecane",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(1R,2S,10R,13R,15R)-15-methyl-6,17-diazapentacyclo[8.6.1.01,6.02,10.02,13]heptadecane",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C16H26N2/c1-12-10-13-4-7-14-5-2-8-18-9-3-6-15(13,14)16(18,11-12)17-14/h12-13,17H,2-11H2,1H3/t12-,13-,14+,15+,16-/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "OAZOHRGEPYRUQB-RBGFHDKUSA-N"
} |
pubchem_compound_73 | (2S)-7-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one | {
"Name": "(2S)-7-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one",
"Compound_Description": [
"(2S)-7-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one is a natural product found in Citrus deliciosa and Citrus reticulata with data available."
],
"SMILES": "CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)O)O)CO)O)O)O)O)O",
"PUBCHEM_IUPAC_NAME": "(2S)-7-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-2,3-dihydrochromen-4-one",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(2S)-7-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-chroman-4-one",
"PUBCHEM_IUPAC_CAS_NAME": "(2S)-7-[[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(2S)-2-[3,4-bis(oxidanyl)phenyl]-7-[(2S,3R,4S,5S,6S)-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-2,3-dihydrochromen-4-one",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(2S)-7-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-chroman-4-one",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16+,18+,20+,21-,22+,23+,24-,25-,26+,27-/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "OBKKEZLIABHSGY-NDBCEZAASA-N"
} |
pubchem_compound_74 | 3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one | {
"Name": "3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one",
"Compound_Description": [
"3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one is a natural product found in Vancouveria hexandra with data available."
],
"SMILES": "CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)OC6C(C(C(CO6)O)O)O)O)O",
"PUBCHEM_IUPAC_NAME": "3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one",
"PUBCHEM_IUPAC_OPENEYE_NAME": "3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one",
"PUBCHEM_IUPAC_CAS_NAME": "3-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-methyl-3-[[(2S,3S,4S,5S)-3,4,5-trihydroxy-2-oxanyl]oxy]-2-oxanyl]oxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-4-one",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "7-[(2S,3R,4S,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-(4-methoxyphenyl)-3-[(2S,3S,4S,5R,6S)-6-methyl-4,5-bis(oxidanyl)-3-[(2S,3S,4S,5S)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-2-yl]oxy-8-(3-methylbut-2-enyl)-5-oxidanyl-chromen-4-one",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C38H48O19/c1-14(2)5-10-18-21(53-37-31(49)28(46)26(44)22(12-39)54-37)11-19(40)23-27(45)34(32(55-33(18)23)16-6-8-17(50-4)9-7-16)56-38-35(29(47)24(42)15(3)52-38)57-36-30(48)25(43)20(41)13-51-36/h5-9,11,15,20,22,24-26,28-31,35-44,46-49H,10,12-13H2,1-4H3/t15-,20-,22-,24-,25-,26+,28-,29-,30-,31+,35-,36-,37+,38-/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "OCZZCFAOOWZSRX-AYKLIUONSA-N"
} |
pubchem_compound_75 | (6aS,11aS)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol | {
"Name": "(6aS,11aS)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol",
"Compound_Description": [
"(6aS,11aS)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol is a natural product found in Phaseolus vulgaris and Erythrina poeppigiana with data available."
],
"SMILES": "C1C2C(C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O",
"PUBCHEM_IUPAC_NAME": "(6aS,11aS)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(6aS,11aS)-6a,11a-dihydro-6H-benzofuro[3,2-c]chromene-3,9-diol",
"PUBCHEM_IUPAC_CAS_NAME": "(6aS,11aS)-6a,11a-dihydro-6H-benzofuro[3,2-c][1]benzopyran-3,9-diol",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(6aS,11aS)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(6aS,11aS)-6a,11a-dihydro-6H-benzofuro[3,2-c]chromene-3,9-diol",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2/t12-,15-/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "ODMIEGVTNZNSLD-IUODEOHRSA-N"
} |
pubchem_compound_76 | [(1S,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate | {
"Name": "[(1S,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate",
"Compound_Description": [
"[(1S,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate is a natural product found in Euphorbia jolkinii with data available."
],
"SMILES": "CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)C",
"PUBCHEM_IUPAC_NAME": "[(1S,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate",
"PUBCHEM_IUPAC_OPENEYE_NAME": "[(1S,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate",
"PUBCHEM_IUPAC_CAS_NAME": "acetic acid [(1S,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-(1-methylethenyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] ester",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "[(1S,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] ethanoate",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "acetic acid [(1S,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] ester",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23-,24+,25-,26+,27+,29-,30+,31-,32-/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "ODSSDTBFHAYYMD-FYRRWYBVSA-N"
} |
pubchem_compound_77 | [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-methylsulfonyl-N-sulfooxybutanimidothioate | {
"Name": "[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-methylsulfonyl-N-sulfooxybutanimidothioate",
"Compound_Description": [
"[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-methylsulfonyl-N-sulfooxybutanimidothioate is a natural product found in Erysimum odoratum, Erysimum pulchellum, and other organisms with data available."
],
"SMILES": "CS(=O)(=O)CCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O",
"PUBCHEM_IUPAC_NAME": "[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-4-methylsulfonyl-N-sulfooxybutanimidothioate",
"PUBCHEM_IUPAC_OPENEYE_NAME": "[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1E)-4-methylsulfonyl-N-sulfooxy-butanimidothioate",
"PUBCHEM_IUPAC_CAS_NAME": "(1E)-4-methylsulfonyl-N-sulfooxybutanimidothioic acid [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] ester",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "[(2R,3R,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (1E)-4-methylsulfonyl-N-sulfooxy-butanimidothioate",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(1E)-4-mesyl-N-sulfoxy-thiobutyrimidic acid [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C11H21NO11S3/c1-25(17,18)4-2-3-7(12-23-26(19,20)21)24-11-10(16)9(15)8(14)6(5-13)22-11/h6,8-11,13-16H,2-5H2,1H3,(H,19,20,21)/b12-7+/t6-,8-,9+,10+,11+/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "OFKKQTQFWWIRBD-FWNUKXHESA-N"
} |
pubchem_compound_78 | (3R,3aR,6aR,8S,9S,9aR,9bS)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one | {
"Name": "(3R,3aR,6aR,8S,9S,9aR,9bS)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one",
"Compound_Description": [
"(3R,3aR,6aR,8S,9S,9aR,9bS)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one is a natural product found in Cynara cardunculus with data available."
],
"SMILES": "CC1C(CC2C1C3C(CCC2=C)C(C(=O)O3)(CO)O)O",
"PUBCHEM_IUPAC_NAME": "(3R,3aR,6aR,8S,9S,9aR,9bS)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(3R,3aR,6aR,8S,9S,9aR,9bS)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one",
"PUBCHEM_IUPAC_CAS_NAME": "(3R,3aR,6aR,8S,9S,9aR,9bS)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(3R,3aR,6aR,8S,9S,9aR,9bS)-3-(hydroxymethyl)-9-methyl-6-methylidene-3,8-bis(oxidanyl)-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(3R,3aR,6aR,8S,9S,9aR,9bS)-3,8-dihydroxy-9-methyl-6-methylene-3-methylol-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C15H22O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-13,16-17,19H,1,3-6H2,2H3/t8-,9+,10-,11+,12+,13-,15+/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "OHBHGGYGWZIWCX-DEJOPHEWSA-N"
} |
pubchem_compound_79 | (3S)-1,4-epi-3-hydroxyacorenone | {
"Name": "(3S)-1,4-epi-3-hydroxyacorenone",
"Compound_Description": [
"(3S)-1,4-epi-3-hydroxyacorenone is a natural product found in Colletotrichum gloeosporioides with data available."
],
"SMILES": "CC1C(CC(C12CC=C(C(=O)C2)C)C(C)C)O",
"PUBCHEM_IUPAC_NAME": "(1S,2S,4R,5R)-2-hydroxy-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(1S,2S,4R,5R)-2-hydroxy-4-isopropyl-1,8-dimethyl-spiro[4.5]dec-7-en-9-one",
"PUBCHEM_IUPAC_CAS_NAME": "(1S,2S,4R,5R)-2-hydroxy-1,8-dimethyl-4-propan-2-yl-9-spiro[4.5]dec-7-enone",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(1S,2S,4R,5R)-1,8-dimethyl-2-oxidanyl-4-propan-2-yl-spiro[4.5]dec-7-en-9-one",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(1S,2S,4R,5R)-2-hydroxy-4-isopropyl-1,8-dimethyl-spiro[4.5]dec-7-en-9-one",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C15H24O2/c1-9(2)12-7-13(16)11(4)15(12)6-5-10(3)14(17)8-15/h5,9,11-13,16H,6-8H2,1-4H3/t11-,12-,13+,15+/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "OWUULLGACRJNPQ-CXTNEJHOSA-N"
} |
pubchem_compound_80 | (3S,10R)-1,4-epi-3,10-dihydroxyacorenone | {
"Name": "(3S,10R)-1,4-epi-3,10-dihydroxyacorenone",
"Compound_Description": [
"(3S,10R)-1,4-epi-3,10-dihydroxyacorenone is a natural product found in Colletotrichum gloeosporioides with data available."
],
"SMILES": "CC1C(CC(C12CC(=O)C(=CC2O)C)C(C)C)O",
"PUBCHEM_IUPAC_NAME": "(1S,2S,4R,5S,10R)-2,10-dihydroxy-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-8-en-7-one",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(1S,2S,4R,5S,10R)-2,10-dihydroxy-4-isopropyl-1,8-dimethyl-spiro[4.5]dec-8-en-7-one",
"PUBCHEM_IUPAC_CAS_NAME": "(1S,2S,4R,5S,10R)-2,10-dihydroxy-1,8-dimethyl-4-propan-2-yl-7-spiro[4.5]dec-8-enone",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(1S,2S,4R,5S,10R)-1,8-dimethyl-2,10-bis(oxidanyl)-4-propan-2-yl-spiro[4.5]dec-8-en-7-one",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(1S,2S,4R,5S,10R)-2,10-dihydroxy-4-isopropyl-1,8-dimethyl-spiro[4.5]dec-8-en-7-one",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C15H24O3/c1-8(2)11-6-12(16)10(4)15(11)7-13(17)9(3)5-14(15)18/h5,8,10-12,14,16,18H,6-7H2,1-4H3/t10-,11-,12+,14-,15-/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "IRHOLWCLSBJOSB-GGUBGCTKSA-N"
} |
pubchem_compound_81 | (3S,7R)-1,4-epi-3,7-dihydroxyacoren-10-one | {
"Name": "(3S,7R)-1,4-epi-3,7-dihydroxyacoren-10-one",
"Compound_Description": [
"(3S,7R)-1,4-epi-3,7-dihydroxyacoren-10-one is a natural product found in Colletotrichum gloeosporioides with data available."
],
"SMILES": "CC1C(CC(C12CC(C(=CC2=O)C)O)C(C)C)O",
"PUBCHEM_IUPAC_NAME": "(1S,2S,4R,5S,7R)-2,7-dihydroxy-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-8-en-10-one",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(1S,2S,4R,5S,7R)-2,7-dihydroxy-4-isopropyl-1,8-dimethyl-spiro[4.5]dec-8-en-10-one",
"PUBCHEM_IUPAC_CAS_NAME": "(1S,2S,4R,5S,7R)-2,7-dihydroxy-1,8-dimethyl-4-propan-2-yl-10-spiro[4.5]dec-8-enone",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(1S,2S,4R,5S,7R)-1,8-dimethyl-2,7-bis(oxidanyl)-4-propan-2-yl-spiro[4.5]dec-8-en-10-one",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(1S,2S,4R,5S,7R)-2,7-dihydroxy-4-isopropyl-1,8-dimethyl-spiro[4.5]dec-8-en-10-one",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C15H24O3/c1-8(2)11-6-12(16)10(4)15(11)7-13(17)9(3)5-14(15)18/h5,8,10-13,16-17H,6-7H2,1-4H3/t10-,11-,12+,13-,15-/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "VXNBSBUJKPFQKE-ZHZXCYKASA-N"
} |
pubchem_compound_82 | (7R)-1,4-epi-7-hydroxyacoren-10-one | {
"Name": "(7R)-1,4-epi-7-hydroxyacoren-10-one",
"Compound_Description": [
"(7R)-1,4-epi-7-hydroxyacoren-10-one is a natural product found in Colletotrichum gloeosporioides with data available."
],
"SMILES": "CC1CCC(C12CC(C(=CC2=O)C)O)C(C)C",
"PUBCHEM_IUPAC_NAME": "(1R,4R,5R,7R)-7-hydroxy-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-8-en-10-one",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(1R,4R,5R,7R)-7-hydroxy-4-isopropyl-1,8-dimethyl-spiro[4.5]dec-8-en-10-one",
"PUBCHEM_IUPAC_CAS_NAME": "(1R,4R,5R,7R)-7-hydroxy-1,8-dimethyl-4-propan-2-yl-10-spiro[4.5]dec-8-enone",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(1R,4R,5R,7R)-1,8-dimethyl-7-oxidanyl-4-propan-2-yl-spiro[4.5]dec-8-en-10-one",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(1R,4R,5R,7R)-7-hydroxy-4-isopropyl-1,8-dimethyl-spiro[4.5]dec-8-en-10-one",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C15H24O2/c1-9(2)12-6-5-11(4)15(12)8-13(16)10(3)7-14(15)17/h7,9,11-13,16H,5-6,8H2,1-4H3/t11-,12-,13-,15-/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "XOAZRNUUCGPXHS-RGCMKSIDSA-N"
} |
pubchem_compound_83 | (1R,4S,14R,15S,16R,20R,21R)-20-(3,4-dihydroxyphenyl)-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-4,7,8,9,21,24-hexahydroxy-2,12,29-trioxo-3,13,19,27,30-pentaoxaheptacyclo[13.12.3.01,16.05,28.06,11.017,26.018,23]triaconta-5(28),6,8,10,17(26),18(23),24-heptaene-4-carboxylic acid | {
"Name": "(1R,4S,14R,15S,16R,20R,21R)-20-(3,4-dihydroxyphenyl)-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-4,7,8,9,21,24-hexahydroxy-2,12,29-trioxo-3,13,19,27,30-pentaoxaheptacyclo[13.12.3.01,16.05,28.06,11.017,26.018,23]triaconta-5(28),6,8,10,17(26),18(23),24-heptaene-4-carboxylic acid",
"Compound_Description": [
"(1R,4S,14R,15S,16R,20R,21R)-20-(3,4-dihydroxyphenyl)-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-4,7,8,9,21,24-hexahydroxy-2,12,29-trioxo-3,13,19,27,30-pentaoxaheptacyclo[13.12.3.01,16.05,28.06,11.017,26.018,23]triaconta-5(28),6,8,10,17(26),18(23),24-heptaene-4-carboxylic acid is a natural product found in Camellia japonica with data available."
],
"SMILES": "C1C(C(OC2=C1C(=CC3=C2C4C5C(OC(=O)C6=CC(=C(C(=C6C7=C(C4(O3)C(=O)OC7(C(=O)O)O)C(=O)O5)O)O)O)C8C(COC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O",
"PUBCHEM_IUPAC_NAME": "(1R,4S,14R,15S,16R,20R,21R)-20-(3,4-dihydroxyphenyl)-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-4,7,8,9,21,24-hexahydroxy-2,12,29-trioxo-3,13,19,27,30-pentaoxaheptacyclo[13.12.3.01,16.05,28.06,11.017,26.018,23]triaconta-5(28),6,8,10,17(26),18(23),24-heptaene-4-carboxylic acid",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(1R,4S,14R,15S,16R,20R,21R)-20-(3,4-dihydroxyphenyl)-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-4,7,8,9,21,24-hexahydroxy-2,12,29-trioxo-3,13,19,27,30-pentaoxaheptacyclo[13.12.3.01,16.05,28.06,11.017,26.018,23]triaconta-5(28),6,8,10,17(26),18(23),24-heptaene-4-carboxylic acid",
"PUBCHEM_IUPAC_CAS_NAME": "(1R,4S,14R,15S,16R,20R,21R)-20-(3,4-dihydroxyphenyl)-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-4,7,8,9,21,24-hexahydroxy-2,12,29-trioxo-3,13,19,27,30-pentaoxaheptacyclo[13.12.3.01,16.05,28.06,11.017,26.018,23]triaconta-5(28),6,8,10,17(26),18(23),24-heptaene-4-carboxylic acid",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(1R,4S,14R,15S,16R,20R,21R)-20-[3,4-bis(oxidanyl)phenyl]-14-[(10R,11R)-3,4,5,11,17,18,19-heptakis(oxidanyl)-8,14-bis(oxidanylidene)-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-4,7,8,9,21,24-hexakis(oxidanyl)-2,12,29-tris(oxidanylidene)-3,13,19,27,30-pentaoxaheptacyclo[13.12.3.01,16.05,28.06,11.017,26.018,23]triaconta-5(28),6,8,10,17(26),18(23),24-heptaene-4-carboxylic acid",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(1R,4S,14R,15S,16R,20R,21R)-20-(3,4-dihydroxyphenyl)-14-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-diketo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-4,7,8,9,21,24-hexahydroxy-2,12,29-triketo-3,13,19,27,30-pentaoxaheptacyclo[13.12.3.01,16.05,28.06,11.017,26.018,23]triaconta-5(28),6,8,10,17(26),18(23),24-heptaene-4-carboxylic acid",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C49H34O29/c50-15-2-1-10(3-17(15)52)37-21(56)4-11-16(51)8-23-27(38(11)73-37)29-40-41(39-22(57)9-72-42(64)12-5-18(53)31(58)34(61)24(12)25-13(43(65)74-39)6-19(54)32(59)35(25)62)76-44(66)14-7-20(55)33(60)36(63)26(14)28-30(45(67)75-40)48(29,77-23)47(70)78-49(28,71)46(68)69/h1-3,5-8,21-22,29,37,39-41,50-63,71H,4,9H2,(H,68,69)/t21-,22-,29-,37-,39-,40+,41+,48-,49+/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "MMIYRWRTSJNIBU-OSDATCGYSA-N"
} |
pubchem_compound_84 | Dictyobispyrone B | {
"Name": "Dictyobispyrone B",
"Compound_Description": [
"Dictyobispyrone B is a natural product found in Dictyostelium giganteum with data available."
],
"SMILES": "CC=CCCCCCCCCCCC1=C2C(=CC(=O)O1)CC(OC2=O)C",
"PUBCHEM_IUPAC_NAME": "(6S)-6-methyl-1-[(E)-tridec-11-enyl]-5,6-dihydropyrano[3,4-c]pyran-3,8-dione",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(6S)-6-methyl-1-[(E)-tridec-11-enyl]-5,6-dihydropyrano[3,4-c]pyran-3,8-dione",
"PUBCHEM_IUPAC_CAS_NAME": "(6S)-6-methyl-1-[(E)-tridec-11-enyl]-5,6-dihydropyrano[3,4-c]pyran-3,8-dione",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(6S)-6-methyl-1-[(E)-tridec-11-enyl]-5,6-dihydropyrano[3,4-c]pyran-3,8-dione",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(6S)-6-methyl-1-[(E)-tridec-11-enyl]-5,6-dihydropyrano[3,4-c]pyran-3,8-quinone",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C22H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-21-18(16-20(23)26-19)15-17(2)25-22(21)24/h3-4,16-17H,5-15H2,1-2H3/b4-3+/t17-/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "GDPLHYVNEPCEPF-IDOMTICXSA-N"
} |
pubchem_compound_85 | 3-Epi-nobilin | {
"Name": "3-Epi-nobilin",
"Compound_Description": [
"3-Epi-nobilin is a natural product found in Balsamorhiza sagittata with data available."
],
"SMILES": "CC=C(C)C(=O)OC1CC(=CCC(C(=CC2C1C(=C)C(=O)O2)C)O)C",
"PUBCHEM_IUPAC_NAME": "[(3aS,4R,6Z,9R,10E,11aS)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate",
"PUBCHEM_IUPAC_OPENEYE_NAME": "[(3aS,4R,6Z,9R,10E,11aS)-9-hydroxy-6,10-dimethyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate",
"PUBCHEM_IUPAC_CAS_NAME": "(Z)-2-methyl-2-butenoic acid [(3aS,4R,6Z,9R,10E,11aS)-9-hydroxy-6,10-dimethyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] ester",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "[(3aS,4R,6Z,9R,10E,11aS)-6,10-dimethyl-3-methylidene-9-oxidanyl-2-oxidanylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(Z)-2-methylbut-2-enoic acid [(3aS,4R,6Z,9R,10E,11aS)-9-hydroxy-2-keto-6,10-dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] ester",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C20H26O5/c1-6-12(3)19(22)24-16-9-11(2)7-8-15(21)13(4)10-17-18(16)14(5)20(23)25-17/h6-7,10,15-18,21H,5,8-9H2,1-4H3/b11-7-,12-6-,13-10+/t15-,16-,17+,18+/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "QFINJHBXXJQKPB-UEQFXKLKSA-N"
} |
pubchem_compound_86 | Cosmochlorin A | {
"Name": "Cosmochlorin A",
"Compound_Description": [
"Cosmochlorin A is a natural product found in Pseudocosmospora vilior with data available."
],
"SMILES": "CC(=CC(=CC(=O)O)C)C=CC=C(C)C1=C(C(=CC(=C1Cl)O)O)Cl",
"PUBCHEM_IUPAC_NAME": "(2E,4E,6E,8E)-9-(2,6-dichloro-3,5-dihydroxyphenyl)-3,5-dimethyldeca-2,4,6,8-tetraenoic acid",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(2E,4E,6E,8E)-9-(2,6-dichloro-3,5-dihydroxy-phenyl)-3,5-dimethyl-deca-2,4,6,8-tetraenoic acid",
"PUBCHEM_IUPAC_CAS_NAME": "(2E,4E,6E,8E)-9-(2,6-dichloro-3,5-dihydroxyphenyl)-3,5-dimethyldeca-2,4,6,8-tetraenoic acid",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(2E,4E,6E,8E)-9-[2,6-bis(chloranyl)-3,5-bis(oxidanyl)phenyl]-3,5-dimethyl-deca-2,4,6,8-tetraenoic acid",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(2E,4E,6E,8E)-9-(2,6-dichloro-3,5-dihydroxy-phenyl)-3,5-dimethyl-deca-2,4,6,8-tetraenoic acid",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C18H18Cl2O4/c1-10(7-11(2)8-15(23)24)5-4-6-12(3)16-17(19)13(21)9-14(22)18(16)20/h4-9,21-22H,1-3H3,(H,23,24)/b5-4+,10-7+,11-8+,12-6+",
"PUBCHEM_IUPAC_INCHIKEY": "RIEOALOJHFKURR-LMXNXNORSA-N"
} |
pubchem_compound_87 | N-[2-[4-(4-Acetoxy-6,7-dihydroxy-3,7-dimethyl-2-octene-1-yloxy)phenyl]ethyl]benzamide | {
"Name": "N-[2-[4-(4-Acetoxy-6,7-dihydroxy-3,7-dimethyl-2-octene-1-yloxy)phenyl]ethyl]benzamide",
"Compound_Description": [
"N-[2-[4-(4-Acetoxy-6,7-dihydroxy-3,7-dimethyl-2-octene-1-yloxy)phenyl]ethyl]benzamide is a natural product found in Swinglea glutinosa with data available."
],
"SMILES": "CC(=CCOC1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2)C(CC(C(C)(C)O)O)OC(=O)C",
"PUBCHEM_IUPAC_NAME": "[(E)-1-[4-(2-benzamidoethyl)phenoxy]-6,7-dihydroxy-3,7-dimethyloct-2-en-4-yl] acetate",
"PUBCHEM_IUPAC_OPENEYE_NAME": "[1-[(E)-3-[4-(2-benzamidoethyl)phenoxy]-1-methyl-prop-1-enyl]-3,4-dihydroxy-4-methyl-pentyl] acetate",
"PUBCHEM_IUPAC_CAS_NAME": "acetic acid [(E)-1-[4-(2-benzamidoethyl)phenoxy]-6,7-dihydroxy-3,7-dimethyloct-2-en-4-yl] ester",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "[(E)-1-[4-(2-benzamidoethyl)phenoxy]-3,7-dimethyl-6,7-bis(oxidanyl)oct-2-en-4-yl] ethanoate",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "acetic acid [(E)-4-[4-(2-benzamidoethyl)phenoxy]-1-(2,3-dihydroxy-3-methyl-butyl)-2-methyl-but-2-enyl] ester",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C27H35NO6/c1-19(24(34-20(2)29)18-25(30)27(3,4)32)15-17-33-23-12-10-21(11-13-23)14-16-28-26(31)22-8-6-5-7-9-22/h5-13,15,24-25,30,32H,14,16-18H2,1-4H3,(H,28,31)/b19-15+",
"PUBCHEM_IUPAC_INCHIKEY": "JUYRJOFZJVQKKJ-XDJHFCHBSA-N"
} |
pubchem_compound_88 | N-[2-[4-(6-Acetoxy-4,7-dihydroxy-3,7-dimethyl-2-octene-1-yloxy)phenyl]ethyl]benzamide | {
"Name": "N-[2-[4-(6-Acetoxy-4,7-dihydroxy-3,7-dimethyl-2-octene-1-yloxy)phenyl]ethyl]benzamide",
"Compound_Description": [
"N-[2-[4-(6-Acetoxy-4,7-dihydroxy-3,7-dimethyl-2-octene-1-yloxy)phenyl]ethyl]benzamide is a natural product found in Swinglea glutinosa with data available."
],
"SMILES": "CC(=CCOC1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2)C(CC(C(C)(C)O)OC(=O)C)O",
"PUBCHEM_IUPAC_NAME": "[(E)-8-[4-(2-benzamidoethyl)phenoxy]-2,5-dihydroxy-2,6-dimethyloct-6-en-3-yl] acetate",
"PUBCHEM_IUPAC_OPENEYE_NAME": "[(E)-6-[4-(2-benzamidoethyl)phenoxy]-3-hydroxy-1-(1-hydroxy-1-methyl-ethyl)-4-methyl-hex-4-enyl] acetate",
"PUBCHEM_IUPAC_CAS_NAME": "acetic acid [(E)-8-[4-(2-benzamidoethyl)phenoxy]-2,5-dihydroxy-2,6-dimethyloct-6-en-3-yl] ester",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "[(E)-8-[4-(2-benzamidoethyl)phenoxy]-2,6-dimethyl-2,5-bis(oxidanyl)oct-6-en-3-yl] ethanoate",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "acetic acid [(E)-6-[4-(2-benzamidoethyl)phenoxy]-3-hydroxy-1-(1-hydroxy-1-methyl-ethyl)-4-methyl-hex-4-enyl] ester",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C27H35NO6/c1-19(24(30)18-25(27(3,4)32)34-20(2)29)15-17-33-23-12-10-21(11-13-23)14-16-28-26(31)22-8-6-5-7-9-22/h5-13,15,24-25,30,32H,14,16-18H2,1-4H3,(H,28,31)/b19-15+",
"PUBCHEM_IUPAC_INCHIKEY": "QLDSJOZIZGDKNT-XDJHFCHBSA-N"
} |
pubchem_compound_89 | Neomacrophorin VI | {
"Name": "Neomacrophorin VI",
"Compound_Description": [
"Neomacrophorin VI is a natural product found in Trichoderma with data available."
],
"SMILES": "CC1(C2CCC(=C)C(C2(CCC1O)C)CC34C(O3)C(=O)C(=CC4=O)CO)C",
"PUBCHEM_IUPAC_NAME": "(1S,6R)-1-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(1S,6R)-1-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylene-decalin-1-yl]methyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione",
"PUBCHEM_IUPAC_CAS_NAME": "(1S,6R)-1-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(1S,6R)-1-[[(1S,4aR,6R,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxidanyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(1S,6R)-1-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylene-decalin-1-yl]methyl]-4-methylol-7-oxabicyclo[4.1.0]hept-3-ene-2,5-quinone",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C22H30O5/c1-12-5-6-15-20(2,3)16(24)7-8-21(15,4)14(12)10-22-17(25)9-13(11-23)18(26)19(22)27-22/h9,14-16,19,23-24H,1,5-8,10-11H2,2-4H3/t14-,15-,16+,19-,21+,22+/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "DMFJIFKRJZSYLK-OQEMLODOSA-N"
} |
pubchem_compound_90 | (5R,7R,9R)-7,9-dihydroxy-5-decanolide | {
"Name": "(5R,7R,9R)-7,9-dihydroxy-5-decanolide",
"Compound_Description": [
"(5R,7R,9R)-7,9-dihydroxy-5-decanolide is a natural product found in Cylindrocarpon with data available."
],
"SMILES": "CC(CC(CC1CCCC(=O)O1)O)O",
"PUBCHEM_IUPAC_NAME": "(6R)-6-[(2R,4R)-2,4-dihydroxypentyl]oxan-2-one",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(6R)-6-[(2R,4R)-2,4-dihydroxypentyl]tetrahydropyran-2-one",
"PUBCHEM_IUPAC_CAS_NAME": "(6R)-6-[(2R,4R)-2,4-dihydroxypentyl]-2-oxanone",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(6R)-6-[(2R,4R)-2,4-bis(oxidanyl)pentyl]oxan-2-one",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(6R)-6-[(2R,4R)-2,4-dihydroxypentyl]tetrahydropyran-2-one",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C10H18O4/c1-7(11)5-8(12)6-9-3-2-4-10(13)14-9/h7-9,11-12H,2-6H2,1H3/t7-,8-,9-/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "MRFXFWDDKXBNOQ-IWSPIJDZSA-N"
} |
pubchem_compound_91 | (4E,6R,9R)-dihydroxydec-4-enoic acid | {
"Name": "(4E,6R,9R)-dihydroxydec-4-enoic acid",
"Compound_Description": [
"(4E,6R,9R)-dihydroxydec-4-enoic acid is a natural product found in Cylindrocarpon with data available."
],
"SMILES": "CC(CCC(C=CCCC(=O)O)O)O",
"PUBCHEM_IUPAC_NAME": "(E,6R,9R)-6,9-dihydroxydec-4-enoic acid",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(E,6R,9R)-6,9-dihydroxydec-4-enoic acid",
"PUBCHEM_IUPAC_CAS_NAME": "(E,6R,9R)-6,9-dihydroxy-4-decenoic acid",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(E,6R,9R)-6,9-bis(oxidanyl)dec-4-enoic acid",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(E,6R,9R)-6,9-dihydroxydec-4-enoic acid",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C10H18O4/c1-8(11)6-7-9(12)4-2-3-5-10(13)14/h2,4,8-9,11-12H,3,5-7H2,1H3,(H,13,14)/b4-2+/t8-,9+/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "GWMRDCNMZJBGOG-DTBGECHCSA-N"
} |
pubchem_compound_92 | Neomacrophorin IV | {
"Name": "Neomacrophorin IV",
"Compound_Description": [
"Neomacrophorin IV is a natural product found in Trichoderma with data available."
],
"SMILES": "CC(CC(=O)OCC1=CC(=O)C2(C(C1=O)O2)CC3C(=C)CCC4C3(CCC(C4(C)C)O)C)O",
"PUBCHEM_IUPAC_NAME": "[(1R,6S)-6-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3S)-3-hydroxybutanoate",
"PUBCHEM_IUPAC_OPENEYE_NAME": "[(1R,6S)-6-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylene-decalin-1-yl]methyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3S)-3-hydroxybutanoate",
"PUBCHEM_IUPAC_CAS_NAME": "(3S)-3-hydroxybutanoic acid [(1R,6S)-6-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl ester",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "[(1R,6S)-6-[[(1S,4aR,6R,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxidanyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-bis(oxidanylidene)-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl (3S)-3-oxidanylbutanoate",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(3S)-3-hydroxybutyric acid [(1R,6S)-6-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylene-decalin-1-yl]methyl]-2,5-diketo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl ester",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C26H36O7/c1-14-6-7-18-24(3,4)19(28)8-9-25(18,5)17(14)12-26-20(29)11-16(22(31)23(26)33-26)13-32-21(30)10-15(2)27/h11,15,17-19,23,27-28H,1,6-10,12-13H2,2-5H3/t15-,17-,18-,19+,23-,25+,26+/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "KAJIEKIVYCNBOJ-DQUVOUFNSA-N"
} |
pubchem_compound_93 | Neomacrophorin V | {
"Name": "Neomacrophorin V",
"Compound_Description": [
"Neomacrophorin V is a natural product found in Trichoderma with data available."
],
"SMILES": "CC1(C2CCC(=C)C(C2(CCC1O)C)CC34C(O3)C(C(=CC4=O)CO)O)C",
"PUBCHEM_IUPAC_NAME": "(1S,5R,6S)-1-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(1S,5R,6S)-1-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylene-decalin-1-yl]methyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one",
"PUBCHEM_IUPAC_CAS_NAME": "(1S,5R,6S)-1-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(1S,5R,6S)-1-[[(1S,4aR,6R,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxidanyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-(hydroxymethyl)-5-oxidanyl-7-oxabicyclo[4.1.0]hept-3-en-2-one",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(1S,5R,6S)-1-[[(1S,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylene-decalin-1-yl]methyl]-5-hydroxy-4-methylol-7-oxabicyclo[4.1.0]hept-3-en-2-one",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C22H32O5/c1-12-5-6-15-20(2,3)16(24)7-8-21(15,4)14(12)10-22-17(25)9-13(11-23)18(26)19(22)27-22/h9,14-16,18-19,23-24,26H,1,5-8,10-11H2,2-4H3/t14-,15-,16+,18+,19-,21+,22+/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "ZJIGIRXWBMNWPJ-PUJGGSSQSA-N"
} |
pubchem_compound_94 | Asperisocoumarin A | {
"Name": "Asperisocoumarin A",
"Compound_Description": [
"Asperisocoumarin A is a natural product found in Aspergillus with data available."
],
"SMILES": "CC1=CC2=C(C3=C(C=C2)C(=O)C(=C(C)C)O3)C(=O)O1",
"PUBCHEM_IUPAC_NAME": "7-methyl-2-propan-2-ylidenefuro[3,2-h]isochromene-3,9-dione",
"PUBCHEM_IUPAC_OPENEYE_NAME": "2-isopropylidene-7-methyl-furo[3,2-h]isochromene-3,9-dione",
"PUBCHEM_IUPAC_CAS_NAME": "7-methyl-2-propan-2-ylidenefuro[3,2-h][2]benzopyran-3,9-dione",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "7-methyl-2-propan-2-ylidene-furo[3,2-h]isochromene-3,9-dione",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "2-isopropylidene-7-methyl-fur[3,2-h]isochromene-3,9-quinone",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C15H12O4/c1-7(2)13-12(16)10-5-4-9-6-8(3)18-15(17)11(9)14(10)19-13/h4-6H,1-3H3",
"PUBCHEM_IUPAC_INCHIKEY": "UMABODAOVZZOKE-UHFFFAOYSA-N"
} |
pubchem_compound_95 | Asperisocoumarin E | {
"Name": "Asperisocoumarin E",
"Compound_Description": [
"Asperisocoumarin E is a natural product found in Aspergillus with data available."
],
"SMILES": "CC1CC2=C(C(=C(C=C2)C(=O)C(=O)C(C)C)O)C(=O)O1",
"PUBCHEM_IUPAC_NAME": "1-[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromen-7-yl]-3-methylbutane-1,2-dione",
"PUBCHEM_IUPAC_OPENEYE_NAME": "1-[(3R)-8-hydroxy-3-methyl-1-oxo-isochroman-7-yl]-3-methyl-butane-1,2-dione",
"PUBCHEM_IUPAC_CAS_NAME": "1-[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl]-3-methylbutane-1,2-dione",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "3-methyl-1-[(3R)-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl]butane-1,2-dione",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "1-[(3R)-8-hydroxy-1-keto-3-methyl-isochroman-7-yl]-3-methyl-butane-1,2-dione",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C15H16O5/c1-7(2)12(16)14(18)10-5-4-9-6-8(3)20-15(19)11(9)13(10)17/h4-5,7-8,17H,6H2,1-3H3/t8-/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "QENIZGPLDNYQLT-MRVPVSSYSA-N"
} |
pubchem_compound_96 | Varioloid A | {
"Name": "Varioloid A",
"Compound_Description": [
"Varioloid A is a natural product found in Paecilomyces variotii with data available."
],
"SMILES": "COC1=C(C(=C(C2=C1OC3C2(C4=CC=CC=C4N3)OC)OC)OC)C5=CNC6=CC=CC=C65",
"PUBCHEM_IUPAC_NAME": "(5aS,10bS)-3-(1H-indol-3-yl)-1,2,4,10b-tetramethoxy-5a,6-dihydro-[1]benzofuro[2,3-b]indole",
"PUBCHEM_IUPAC_OPENEYE_NAME": "(5aS,10bS)-3-(1H-indol-3-yl)-1,2,4,10b-tetramethoxy-5a,6-dihydrobenzofuro[2,3-b]indole",
"PUBCHEM_IUPAC_CAS_NAME": "(5aS,10bS)-3-(1H-indol-3-yl)-1,2,4,10b-tetramethoxy-5a,6-dihydrobenzofuro[2,3-b]indole",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "(5aS,10bS)-3-(1H-indol-3-yl)-1,2,4,10b-tetramethoxy-5a,6-dihydro-[1]benzofuro[2,3-b]indole",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "(5aS,10bS)-3-(1H-indol-3-yl)-1,2,4,10b-tetramethoxy-5a,6-dihydrobenzofur[2,3-b]indole",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C26H24N2O5/c1-29-21-19(15-13-27-17-11-7-5-9-14(15)17)22(30-2)24-20(23(21)31-3)26(32-4)16-10-6-8-12-18(16)28-25(26)33-24/h5-13,25,27-28H,1-4H3/t25-,26-/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "QIDTZJFVYOHUBF-UIOOFZCWSA-N"
} |
pubchem_compound_97 | Heterophyllene C | {
"Name": "Heterophyllene C",
"Compound_Description": [
"Heterophyllene C is a natural product found in Morus alba with data available."
],
"SMILES": "CC(C)(C(CC1=C(C=C(C=C1O)C2=CC3=C(O2)C=C(C=C3)O)O)O)O",
"PUBCHEM_IUPAC_NAME": "2-(2,3-dihydroxy-3-methylbutyl)-5-(6-hydroxy-1-benzofuran-2-yl)benzene-1,3-diol",
"PUBCHEM_IUPAC_OPENEYE_NAME": "2-(2,3-dihydroxy-3-methyl-butyl)-5-(6-hydroxybenzofuran-2-yl)benzene-1,3-diol",
"PUBCHEM_IUPAC_CAS_NAME": "2-(2,3-dihydroxy-3-methylbutyl)-5-(6-hydroxy-2-benzofuranyl)benzene-1,3-diol",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "2-[3-methyl-2,3-bis(oxidanyl)butyl]-5-(6-oxidanyl-1-benzofuran-2-yl)benzene-1,3-diol",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "2-(2,3-dihydroxy-3-methyl-butyl)-5-(6-hydroxybenzofuran-2-yl)resorcinol",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C19H20O6/c1-19(2,24)18(23)9-13-14(21)5-11(6-15(13)22)16-7-10-3-4-12(20)8-17(10)25-16/h3-8,18,20-24H,9H2,1-2H3",
"PUBCHEM_IUPAC_INCHIKEY": "IZTNCZZKYOBENR-UHFFFAOYSA-N"
} |
pubchem_compound_98 | Rhytidenone H | {
"Name": "Rhytidenone H",
"Compound_Description": [
"Rhytidenone H is a natural product found in Rhytidhysteron rufulum with data available."
],
"SMILES": "CC(=O)OC1C=CC(=O)C2=CCCC3(C12)OC4=CC=CC5=C4C(=CC=C5)O3",
"PUBCHEM_IUPAC_NAME": "[(1R,8aS)-4-oxospiro[1,6,7,8a-tetrahydronaphthalene-8,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-yl] acetate",
"PUBCHEM_IUPAC_OPENEYE_NAME": "[(1R,8aS)-4-oxospiro[1,6,7,8a-tetrahydronaphthalene-8,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-yl] acetate",
"PUBCHEM_IUPAC_CAS_NAME": "acetic acid [(1R,8aS)-4-oxo-1-spiro[1,6,7,8a-tetrahydronaphthalene-8,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]yl] ester",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "[(1R,8aS)-4-oxidanylidenespiro[1,6,7,8a-tetrahydronaphthalene-8,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-yl] ethanoate",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "acetic acid [(1R,8aS)-4-ketospiro[1,6,7,8a-tetrahydronaphthalene-8,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-yl] ester",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C22H18O5/c1-13(23)25-19-11-10-16(24)15-7-4-12-22(21(15)19)26-17-8-2-5-14-6-3-9-18(27-22)20(14)17/h2-3,5-11,19,21H,4,12H2,1H3/t19-,21+/m1/s1",
"PUBCHEM_IUPAC_INCHIKEY": "IXWSRRUXXCNCOB-CTNGQTDRSA-N"
} |
pubchem_compound_99 | Lobariether B | {
"Name": "Lobariether B",
"Compound_Description": [
"Lobariether B is a natural product found in Lobaria orientalis with data available."
],
"SMILES": "CC1=CC(=C(C(=C1C(=O)OC)OC2=C(C(=C(C3=C2C(OC3=O)OC)O)C)O)CO)OC",
"PUBCHEM_IUPAC_NAME": "methyl 2-[[(3S)-5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-yl]oxy]-3-(hydroxymethyl)-4-methoxy-6-methylbenzoate",
"PUBCHEM_IUPAC_OPENEYE_NAME": "methyl 2-[[(3S)-5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3H-isobenzofuran-4-yl]oxy]-3-(hydroxymethyl)-4-methoxy-6-methyl-benzoate",
"PUBCHEM_IUPAC_CAS_NAME": "2-[[(3S)-5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3H-isobenzofuran-4-yl]oxy]-3-(hydroxymethyl)-4-methoxy-6-methylbenzoic acid methyl ester",
"PUBCHEM_IUPAC_SYSTEMATIC_NAME": "methyl 3-(hydroxymethyl)-4-methoxy-2-[[(3S)-3-methoxy-6-methyl-5,7-bis(oxidanyl)-1-oxidanylidene-3H-2-benzofuran-4-yl]oxy]-6-methyl-benzoate",
"PUBCHEM_IUPAC_TRADITIONAL_NAME": "2-[(3S)-5,7-dihydroxy-1-keto-3-methoxy-6-methyl-phthalan-4-yl]oxy-4-methoxy-6-methyl-3-methylol-benzoic acid methyl ester",
"PUBCHEM_IUPAC_INCHI": "InChI=1S/C21H22O10/c1-8-6-11(27-3)10(7-22)17(12(8)19(25)28-4)30-18-14-13(15(23)9(2)16(18)24)20(26)31-21(14)29-5/h6,21-24H,7H2,1-5H3/t21-/m0/s1",
"PUBCHEM_IUPAC_INCHIKEY": "KAZAKDLGJUTQKY-NRFANRHFSA-N"
} |
End of preview.
The PubMed Corpus in MedRAG
This HF dataset contains the snippets from the PubMed corpus used in MedRAG. It can be used for medical Retrieval-Augmented Generation (RAG).
News
- (02/26/2024) The "id" column has been reformatted. A new "PMID" column is added.
Dataset Details
Dataset Descriptions
PubMed is the most widely used literature resource, containing over 36 million biomedical articles. For MedRAG, we use a PubMed subset of 23.9 million articles with valid titles and abstracts. This HF dataset contains our ready-to-use snippets for the PubMed corpus, including 23,898,701 snippets with an average of 296 tokens.
Dataset Structure
Each row is a snippet of PubMed, which includes the following features:
- id: a unique identifier of the snippet
- title: the title of the PubMed article from which the snippet is collected
- content: the abstract of the PubMed article from which the snippet is collected
- contents: a concatenation of 'title' and 'content', which will be used by the BM25 retriever
Uses
Direct Use
git clone https://huggingface.co/datasets/MedRAG/pubmed
Use in MedRAG
>> from src.medrag import MedRAG
>> question = "A lesion causing compression of the facial nerve at the stylomastoid foramen will cause ipsilateral"
>> options = {
"A": "paralysis of the facial muscles.",
"B": "paralysis of the facial muscles and loss of taste.",
"C": "paralysis of the facial muscles, loss of taste and lacrimation.",
"D": "paralysis of the facial muscles, loss of taste, lacrimation and decreased salivation."
}
>> medrag = MedRAG(llm_name="OpenAI/gpt-3.5-turbo-16k", rag=True, retriever_name="MedCPT", corpus_name="PubMed")
>> answer, snippets, scores = medrag.answer(question=question, options=options, k=32) # scores are given by the retrieval system
Citation
@article{xiong2024benchmarking,
title={Benchmarking Retrieval-Augmented Generation for Medicine},
author={Guangzhi Xiong and Qiao Jin and Zhiyong Lu and Aidong Zhang},
journal={arXiv preprint arXiv:2402.13178},
year={2024}
}
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