Summary

IMPPAT Phytochemical identifier: IMPHY015946

Phytochemical name: 5,6-Dihydroxy-3,7,4'-trimethoxyflavone

Synonymous chemical names:
tanetin

External chemical identifiers:
CID:10043097, ZINC:ZINC000059769461, SureChEMBL:SCHEMBL1683355

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Chemical structure information

SMILES:
COc1ccc(cc1)c1oc2cc(OC)c(c(c2c(=O)c1OC)O)O

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

InChIKey:
OIQSGZWRLLAFNQ-UHFFFAOYSA-N

DeepSMILES:
COcccccc6))cocccOC))ccc6c=O)c%10OC)))))O))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: 1.099

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Chemical structure download