Summary

IMPPAT Phytochemical identifier: IMPHY014075

Phytochemical name: 5,6,7,3'-Tetrahydroxy-3,4'-dimethoxyflavone

Synonymous chemical names:
quercetagetin 3',4'-dimethyl ether

External chemical identifiers:
CID:5320823, ZINC:ZINC000014436868

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Chemical structure information

SMILES:
COc1ccc(cc1O)c1oc2cc(O)c(c(c2c(=O)c1OC)O)O

InChI:
InChI=1S/C17H14O8/c1-23-10-4-3-7(5-8(10)18)16-17(24-2)15(22)12-11(25-16)6-9(19)13(20)14(12)21/h3-6,18-21H,1-2H3

InChIKey:
LIIZTGPIKLYGNT-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O)))cocccO)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: 1.466

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Chemical structure download