Summary

IMPPAT Phytochemical identifier: IMPHY006986

Phytochemical name: 4',5,7-Trimethoxyflavone

Synonymous chemical names:
4',5,7-trimethoxyflavone, 4'-5-7-trimethoxyflavone, apigenin trimethyl ether

External chemical identifiers:
CID:79730, ChEMBL:CHEMBL1087720, ChEBI:174981, ZINC:ZINC000002566194, FDASRS:F50JU8E74U, SureChEMBL:SCHEMBL1421585, MolPort-002-904-409

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Chemical structure information

SMILES:
COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2OC)OC

InChI:
InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)15-10-14(19)18-16(22-3)8-13(21-2)9-17(18)23-15/h4-10H,1-3H3

InChIKey:
ZXJJBDHPUHUUHD-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))ccc=O)cco6)cccc6OC))))OC

Functional groups:
c=O, 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: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 0.631

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Chemical structure download