Summary

IMPPAT Phytochemical identifier: IMPHY004480

Phytochemical name: O-Methylpongamol

Synonymous chemical names:
o-methylpongamol

External chemical identifiers:
CID:5319759, ChEBI:169771, ZINC:ZINC000014677173, MolPort-047-145-492

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Chemical structure information

SMILES:
CO/C(=CC(=O)c1ccc2c(c1OC)cco2)/c1ccccc1

InChI:
InChI=1S/C19H16O4/c1-21-18(13-6-4-3-5-7-13)12-16(20)14-8-9-17-15(10-11-23-17)19(14)22-2/h3-12H,1-2H3/b18-12-

InChIKey:
AZSIHEYWWIVBPP-PDGQHHTCSA-N

DeepSMILES:
CO/C=CC=O)cccccc6OC)))cco5))))))))))/cccccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1ccc2occc2c1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCC2OCCC2C1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCC2CCCC2C1

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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: 0.792

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Chemical structure download