Summary

IMPPAT Phytochemical identifier: IMPHY000769

Phytochemical name: Cicerin

Synonymous chemical names:
cicerin

External chemical identifiers:
CID:46881084, ChEMBL:CHEMBL1088034, ChEBI:174460

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Chemical structure information

SMILES:
COc1cc2OCOc2cc1C1COc2c(C1=O)c(O)cc(c2)O

InChI:
InChI=1S/C17H14O7/c1-21-12-5-14-13(23-7-24-14)4-9(12)10-6-22-15-3-8(18)2-11(19)16(15)17(10)20/h2-5,10,18-19H,6-7H2,1H3

InChIKey:
MNXNLFUKHPLPES-UHFFFAOYSA-N

DeepSMILES:
COcccOCOc5cc9CCOccC6=O))cO)ccc6)O

Functional groups:
c1cOCO1, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2OCC1c1ccc2c(c1)OCO2

Scaffold Graph/Node level:
OC1C(C2CCC3OCOC3C2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCC2CCCC2C1

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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: 1.646

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Chemical structure download