Summary

IMPPAT Phytochemical identifier: IMPHY012801

Phytochemical name: Kaempferol 5-methyl ether

Synonymous chemical names:
kaempferol-5-methyl ether

External chemical identifiers:
CID:5319694, ZINC:ZINC000014813739, SureChEMBL:SCHEMBL15635189, MolPort-039-338-670

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Chemical structure information

SMILES:
COc1cc(O)cc2c1c(=O)c(c(o2)c1ccc(cc1)O)O

InChI:
InChI=1S/C16H12O6/c1-21-11-6-10(18)7-12-13(11)14(19)15(20)16(22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3

InChIKey:
ZWWRUVANJRMPKX-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6c=O)cco6)cccccc6))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: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.472

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Chemical structure download