Summary

IMPPAT Phytochemical identifier: IMPHY005917

Phytochemical name: 5,7-Dihydroxy-3',4',5'-trimethoxyflavone

Synonymous chemical names:
3,4,5-tri-me ether-3,4,5,5,7-pentahydroxyflavone, 5,7-dihydroxy-3',4',5'-trimethoxy-flavone

External chemical identifiers:
CID:5379265, ChEMBL:CHEMBL486590, ChEBI:543745, ZINC:ZINC000005732688, SureChEMBL:SCHEMBL4918477, MolPort-006-069-397

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Chemical structure information

SMILES:
COc1c(OC)cc(cc1OC)c1cc(=O)c2c(o1)cc(cc2O)O

InChI:
InChI=1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3

InChIKey:
CPCPHNWWTJLXKQ-UHFFFAOYSA-N

DeepSMILES:
COccOC))cccc6OC))))ccc=O)cco6)cccc6O)))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: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.204

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Chemical structure download