Summary

IMPPAT Phytochemical identifier: IMPHY004360

Phytochemical name: Kumatakenin

Synonymous chemical names:
4,5-dihydroxy-3,7-dimethoxyflavone, kumatakenin

External chemical identifiers:
CID:5318869, ChEMBL:CHEMBL349724, ZINC:ZINC000005732364, FDASRS:5FAQ11412T, SureChEMBL:SCHEMBL3351483, MolPort-001-740-355

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Chemical structure information

SMILES:
COc1c(oc2c(c1=O)c(O)cc(c2)OC)c1ccc(cc1)O

InChI:
InChI=1S/C17H14O6/c1-21-11-7-12(19)14-13(8-11)23-16(17(22-2)15(14)20)9-3-5-10(18)6-4-9/h3-8,18-19H,1-2H3

InChIKey:
BJBUTJQYZDYRMJ-UHFFFAOYSA-N

DeepSMILES:
COccoccc6=O))cO)ccc6)OC))))))))cccccc6))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: 1.235

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Chemical structure download