Summary

IMPPAT Phytochemical identifier: IMPHY010594

Phytochemical name: 3'-Methoxyglabradin

Synonymous chemical names:
3'-methoxyglabridin, 3-methoxyglabridin, glabridin, 3'-methoxy

External chemical identifiers:
CID:15228663, ChEMBL:CHEMBL463948, ZINC:ZINC000033832510, FDASRS:39OP7EL0PK

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Chemical structure information

SMILES:
COc1c(O)ccc(c1O)[C@@H]1COc2c(C1)ccc1c2C=CC(O1)(C)C

InChI:
InChI=1S/C21H22O5/c1-21(2)9-8-15-17(26-21)7-4-12-10-13(11-25-19(12)15)14-5-6-16(22)20(24-3)18(14)23/h4-9,13,22-23H,10-11H2,1-3H3/t13-/m0/s1

InChIKey:
SBQBKTSYEKPBJF-ZDUSSCGKSA-N

DeepSMILES:
COccO)cccc6O))[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: 2.599

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Chemical structure download