Summary

IMPPAT Phytochemical identifier: IMPHY004727

Phytochemical name: 4'-O-Methylkievitone

Synonymous chemical names:
4'-o-methylkievitone

External chemical identifiers:
CID:44257389, ChEBI:175762

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Chemical structure information

SMILES:
COc1ccc(c(c1)O)C1COc2c(C1=O)c(O)cc(c2CC=C(C)C)O

InChI:
InChI=1S/C21H22O6/c1-11(2)4-6-14-17(23)9-18(24)19-20(25)15(10-27-21(14)19)13-7-5-12(26-3)8-16(13)22/h4-5,7-9,15,22-24H,6,10H2,1-3H3

InChIKey:
UWWHTKLNJDNLDI-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)O))CCOccC6=O))cO)ccc6CC=CC)C)))))O

Functional groups:
CC=C(C)C, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2OCC1c1ccccc1

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavanones

NP-Likeness score: 2.135

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Chemical structure download