Summary

IMPPAT Phytochemical identifier: IMPHY004775

Phytochemical name: Cajaisoflavone

Synonymous chemical names:
cajaisoflavone

External chemical identifiers:
CID:44257320, ChEBI:176138, ZINC:ZINC000013382491

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Chemical structure information

SMILES:
COc1cc(O)c(c(c1c1coc2c(c1=O)c(O)c1c(c2)OC(C=C1)(C)C)O)CC=C(C)C

InChI:
InChI=1S/C26H26O7/c1-13(2)6-7-14-17(27)10-19(31-5)21(23(14)28)16-12-32-20-11-18-15(8-9-26(3,4)33-18)24(29)22(20)25(16)30/h6,8-12,27-29H,7H2,1-5H3

InChIKey:
ZCGBVHBPKBFGFW-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6ccoccc6=O))cO)ccc6)OCC=C6))C)C))))))))))))O))CC=CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3

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: Isoflavones

NP-Likeness score: 2.677

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Chemical structure download