Summary

IMPPAT Phytochemical identifier: IMPHY010206

Phytochemical name: 1,3-Propanedione, 1-(4-methoxy-5-benzofuranyl)-3-phenyl-

Synonymous chemical names:
pongamol

External chemical identifiers:
CID:689051, ChEMBL:CHEMBL4285296, ZINC:ZINC000095615313, FDASRS:8Y19QCY6I4, SureChEMBL:SCHEMBL900826, MolPort-003-927-231

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Chemical structure information

SMILES:
COc1c(ccc2c1cco2)C(=O)CC(=O)c1ccccc1

InChI:
InChI=1S/C18H14O4/c1-21-18-13(7-8-17-14(18)9-10-22-17)16(20)11-15(19)12-5-3-2-4-6-12/h2-10H,11H2,1H3

InChIKey:
XTLSKKJNOIMMBK-UHFFFAOYSA-N

DeepSMILES:
COcccccc6cco5)))))))C=O)CC=O)cccccc6

Functional groups:
cC(C)=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CC(=O)c1ccc2occc2c1)c1ccccc1

Scaffold Graph/Node level:
OC(CC(O)C1CCC2OCCC2C1)C1CCCCC1

Scaffold Graph level:
CC(CC(C)C1CCC2CCCC2C1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Linear 1,3-diarylpropanoids

ClassyFire Subclass: Chalcones and dihydrochalcones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 0.414

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Chemical structure download