Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005129

Phytochemical name: Cajanol

Synonymous chemical names:
cajanol

External chemical identifiers:
CID:CID_442670, FDASRS:U192S21MNA, SureChEMBL:SCHEMBL571648

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)OCC(C2=O)c1ccc(cc1OC)O

InChI:
InChI=1S/C17H16O6/c1-21-10-6-13(19)16-15(7-10)23-8-12(17(16)20)11-4-3-9(18)5-14(11)22-2/h3-7,12,18-19H,8H2,1-2H3

InChIKey:
RYYWWFXWFMYKJM-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)OCCC6=O))cccccc6OC))))O

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

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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: O-methylated isoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavanones

NP-Likeness score: 1.568

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Chemical structure download