Summary

IMPPAT Phytochemical identifier: IMPHY003436

Phytochemical name: Cajaflavanone

Synonymous chemical names:
cajaflavanone

External chemical identifiers:
CID:42607935, ChEBI:175259

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Chemical structure information

SMILES:
CC(=CCc1c2OC(C)(C)C=Cc2c2c(c1O)C(=O)CC(O2)c1ccc(cc1)O)C

InChI:
InChI=1S/C25H26O5/c1-14(2)5-10-17-22(28)21-19(27)13-20(15-6-8-16(26)9-7-15)29-24(21)18-11-12-25(3,4)30-23(17)18/h5-9,11-12,20,26,28H,10,13H2,1-4H3

InChIKey:
TXWYWZHIUMRYOS-UHFFFAOYSA-N

DeepSMILES:
CC=CCccOCC)C)C=Cc6ccc%10O))C=O)CCO6)cccccc6))O)))))))))))))))))))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=C1CC(c2ccccc2)Oc2c1ccc1c2C=CCO1

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 2.724

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Chemical structure download