Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010159

Phytochemical name: Glycyrrhisoflavanone

Synonymous chemical names:
glycyrrhisoflavanone, Glycyrrhisoflavanone

External chemical identifiers:
CID:CID_5317762, SureChEMBL:SCHEMBL756083

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Chemical structure information

SMILES:
COc1cc(O)cc2c1C(=O)C(CO2)c1cc(O)c2c(c1)C=CC(O2)(C)C

InChI:
InChI=1S/C21H20O6/c1-21(2)5-4-11-6-12(7-15(23)20(11)27-21)14-10-26-17-9-13(22)8-16(25-3)18(17)19(14)24/h4-9,14,22-23H,10H2,1-3H3

InChIKey:
OTJMSWBNEUNNEW-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6C=O)CCO6))cccO)ccc6)C=CCO6)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2OCC1c1ccc2c(c1)C=CCO2

Scaffold Graph/Node level:
OC1C(C2CCC3OCCCC3C2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCC2CCCCC2C1

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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: 2.513

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Chemical structure download