Summary

IMPPAT Phytochemical identifier: IMPHY005323

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

Synonymous chemical names:
4',5,7-trihydroxy-3',6,8-trimethoxy-flavone

External chemical identifiers:
CID:5352032, ChEMBL:CHEMBL351607, ZINC:ZINC000003870887, FDASRS:5V53651JOR, SureChEMBL:SCHEMBL1156264, MolPort-006-668-499

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Chemical structure information

SMILES:
COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(cc1)O)OC

InChI:
InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(13(16)20)14(21)17(23-2)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3

InChIKey:
DDNPCXHBFYJXBJ-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6O))c=O)cco6)cccccc6))O))))))OC

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: 1.481

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Chemical structure download