Summary

IMPPAT Phytochemical identifier: IMPHY004387

Phytochemical name: Isokaempferide

Synonymous chemical names:
3-o-methylkaempferol, isokaempferide, kaempferol-3-o-methylether

External chemical identifiers:
CID:5280862, ChEMBL:CHEMBL165064, ChEBI:1579, ZINC:ZINC000005732268, SureChEMBL:SCHEMBL1628023, MolPort-001-740-349

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Chemical structure information

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

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

InChIKey:
VJJZJBUCDWKPLC-UHFFFAOYSA-N

DeepSMILES:
COccoccc6=O))cO)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: 1.452

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Chemical structure download