Summary

IMPPAT Phytochemical identifier: IMPHY000591

Phytochemical name: Kaempferol 3,5-dimethyl ether

Synonymous chemical names:
kaempferol-dimethylether

External chemical identifiers:
CID:10470863, ZINC:ZINC000013484811, SureChEMBL:SCHEMBL15635428

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Chemical structure information

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

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

InChIKey:
XMCNEMKKAQGVGK-UHFFFAOYSA-N

DeepSMILES:
COccoccc6=O))cOC))ccc6)O)))))))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: 1.367

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Chemical structure download