Summary

IMPPAT Phytochemical identifier: IMPHY004477

Phytochemical name: 4'-O-Methylglabridin

Synonymous chemical names:
4-o-methylglabridin, 4’-o-methyl glabridin, glabridin, 4'-o-methyl, glabridin, 4’-o-methyl

External chemical identifiers:
CID:5319664, ChEMBL:CHEMBL4207829, ChEBI:169807, SureChEMBL:SCHEMBL755169

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Chemical structure information

SMILES:
COc1ccc(c(c1)O)C1COc2c(C1)ccc1c2C=CC(O1)(C)C

InChI:
InChI=1S/C21H22O4/c1-21(2)9-8-17-19(25-21)7-4-13-10-14(12-24-20(13)17)16-6-5-15(23-3)11-18(16)22/h4-9,11,14,22H,10,12H2,1-3H3

InChIKey:
ZZAIPFIGEGQNHP-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)O))CCOccC6)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: 2.194

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Chemical structure download