Summary

IMPPAT Phytochemical identifier: IMPHY009376

Phytochemical name: Glabridin

Synonymous chemical names:
glabridin

External chemical identifiers:
CID:124052, ChEMBL:CHEMBL480477, ChEBI:5369, ZINC:ZINC000004098719, FDASRS:HOC5567T41, SureChEMBL:SCHEMBL114869, MolPort-005-934-878

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Chemical structure information

SMILES:
Oc1ccc(c(c1)O)[C@@H]1COc2c(C1)ccc1c2C=CC(O1)(C)C

InChI:
InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3/t13-/m0/s1

InChIKey:
LBQIJVLKGVZRIW-ZDUSSCGKSA-N

DeepSMILES:
Occcccc6)O))[C@@H]COccC6)cccc6C=CCO6)C)C

Functional groups:
cC=CC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=Cc2c(ccc3c2OCC(c2ccccc2)C3)OC1

Scaffold Graph/Node level:
C1CCC(C2COC3C(CCC4OCCCC43)C2)CC1

Scaffold Graph level:
C1CCC(C2CCC3C(CCC4CCCCC43)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Pyranoisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavanones

NP-Likeness score: 2.496

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Chemical structure download