Summary

IMPPAT Phytochemical identifier: IMPHY007000

Phytochemical name: (E)-7-hydroxy-8-methoxy-3-(4-methoxybenzylidene)chroman-4-one

Synonymous chemical names:
8-methoxy-bonducellin, 8-methoxybonducellin

External chemical identifiers:
CID:73353608, ChEMBL:CHEMBL2408720, ZINC:ZINC000013327557, MolPort-035-705-952

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Chemical structure information

SMILES:
COc1ccc(cc1)/C=C/1COc2c(C1=O)ccc(c2OC)O

InChI:
InChI=1S/C18H16O5/c1-21-13-5-3-11(4-6-13)9-12-10-23-17-14(16(12)20)7-8-15(19)18(17)22-2/h3-9,19H,10H2,1-2H3/b12-9+

InChIKey:
WOXQROZUZURVHX-FMIVXFBMSA-N

DeepSMILES:
COcccccc6))/C=CCOccC6=O))cccc6OC)))O

Functional groups:
c/C=C(C)C(c)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C(=Cc2ccccc2)COc2ccccc21

Scaffold Graph/Node level:
OC1C(CC2CCCCC2)COC2CCCCC21

Scaffold Graph level:
CC1C(CC2CCCCC2)CCC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Homoisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Aurones

NP-Likeness score: 0.66

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Chemical structure download