Summary

IMPPAT Phytochemical identifier: IMPHY000864

Phytochemical name: Glycyrin

Synonymous chemical names:
glycyrin

External chemical identifiers:
CID:480787, ChEMBL:CHEMBL132535, ChEBI:69086, ZINC:ZINC000005854529, FDASRS:994BQ9M3AV, SureChEMBL:SCHEMBL5327472, MolPort-019-937-117

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Chemical structure information

SMILES:
COc1c(CC=C(C)C)c(OC)cc2c1cc(c(=O)o2)c1ccc(cc1O)O

InChI:
InChI=1S/C22H22O6/c1-12(2)5-7-15-19(26-3)11-20-17(21(15)27-4)10-16(22(25)28-20)14-8-6-13(23)9-18(14)24/h5-6,8-11,23-24H,7H2,1-4H3

InChIKey:
FWWGXZYUURXJLK-UHFFFAOYSA-N

DeepSMILES:
COccCC=CC)C))))cOC))ccc6ccc=O)o6))cccccc6O)))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2ccccc2cc1-c1ccccc1

Scaffold Graph/Node level:
OC1OC2CCCCC2CC1C1CCCCC1

Scaffold Graph level:
CC1CC2CCCCC2CC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Hydroxyisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.561

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Chemical structure download