Summary

IMPPAT Phytochemical identifier: IMPHY008685

Phytochemical name: 3,5-Dihydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

Synonymous chemical names:
flavone,3,5-dihydroxy-4',7-dimethoxy, kaempferol-7,4'-dimethyl ether

External chemical identifiers:
CID:5378823, ChEMBL:CHEMBL3527009, ChEBI:146145, ZINC:ZINC000005733531, SureChEMBL:SCHEMBL748643, MolPort-000-165-390

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Chemical structure information

SMILES:
COc1ccc(cc1)c1oc2cc(OC)cc(c2c(=O)c1O)O

InChI:
InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)17-16(20)15(19)14-12(18)7-11(22-2)8-13(14)23-17/h3-8,18,20H,1-2H3

InChIKey:
KZBAXKKOXPLOBX-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))cocccOC))ccc6c=O)c%10O))))O

Functional groups:
c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.084

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Chemical structure download