Summary

IMPPAT Phytochemical identifier: IMPHY008172

Phytochemical name: 2'-O-Methylcajanone

Synonymous chemical names:
2'-0'methylcajanone, 2'-o-me-cajanone, 2'-o-methyl-cajanone, 2'-o-methylcajanone

External chemical identifiers:
CID:634867, ChEBI:175518

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Chemical structure information

SMILES:
COc1cc(O)c(cc1C1COc2c(C1=O)c(O)c1c(c2)OC(C=C1)(C)C)CC=C(C)C

InChI:
InChI=1S/C26H28O6/c1-14(2)6-7-15-10-17(20(30-5)11-19(15)27)18-13-31-22-12-21-16(8-9-26(3,4)32-21)24(28)23(22)25(18)29/h6,8-12,18,27-28H,7,13H2,1-5H3

InChIKey:
REBVXJPVOISSEO-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6CCOccC6=O))cO)ccc6)OCC=C6))C)C)))))))))))))CC=CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2cc3c(cc2OCC1c1ccccc1)OCC=C3

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CC3OCCCC3CC21

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21

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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: 2.721

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Chemical structure download