Summary

IMPPAT Phytochemical identifier: IMPHY014099

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

Synonymous chemical names:
quercetin-3,3',4'-trimethyl ether

External chemical identifiers:
CID:5383438, ChEMBL:CHEMBL350720, ZINC:ZINC000006018685, FDASRS:429X56Q8K5, SureChEMBL:SCHEMBL1252875

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Chemical structure information

SMILES:
COc1ccc(cc1OC)c1oc2cc(O)cc(c2c(=O)c1OC)O

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

InChIKey:
TWMBFWDMMIGYEO-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC))))cocccO)ccc6c=O)c%10OC)))))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: Flavonols

NP-Likeness score: 1.217

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Chemical structure download