Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003416

Phytochemical name: Liquiritigenin

Synonymous chemical names:
5-deoxyflavanone, liquiritigenin, liquiritigenin dihydroxyflavonone), liquirtigenin, Liquiritigenin, isoflavone-liquiritigenin, 74-dihydroxyflavanone

External chemical identifiers:
CID:CID_114829, ChEMBL:CHEMBL252642, ChEBI:CHEBI:28777, ZINC:ZINC000000985403, FDASRS:T194LKP9W6, SureChEMBL:SCHEMBL74552, MolPort-002-511-352

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Chemical structure information

SMILES:
Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2)O

InChI:
InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1

InChIKey:
FURUXTVZLHCCNA-AWEZNQCLSA-N

DeepSMILES:
Occcccc6))[C@@H]CC=O)ccO6)cccc6))O

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

Link to spectral information:
MSBNK-RIKEN_NPDepo-NGA03256, MSBNK-RIKEN_NPDepo-NGA03254, MSBNK-RIKEN_NPDepo-NGA03253, MSBNK-RIKEN_NPDepo-NGA03255, MSBNK-BS-BS003365, MSBNK-BS-BS003364, MSBNK-RIKEN_NPDepo-CB000302

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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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: 1.366

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Chemical structure download