Summary

IMPPAT Phytochemical identifier: IMPHY003563

Phytochemical name: Cajanone

Synonymous chemical names:
cajanone

External chemical identifiers:
CID:325518, ChEMBL:CHEMBL1968439, ChEBI:175382

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Chemical structure information

SMILES:
CC(=CCc1cc(c(cc1O)O)C1COc2c(C1=O)c(O)c1c(c2)OC(C=C1)(C)C)C

InChI:
InChI=1S/C25H26O6/c1-13(2)5-6-14-9-16(19(27)10-18(14)26)17-12-30-21-11-20-15(7-8-25(3,4)31-20)23(28)22(21)24(17)29/h5,7-11,17,26-28H,6,12H2,1-4H3

InChIKey:
BAKSOIVZFARRJC-UHFFFAOYSA-N

DeepSMILES:
CC=CCcccccc6O)))O))CCOccC6=O))cO)ccc6)OCC=C6))C)C))))))))))))))))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: 2.87

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Chemical structure download