Summary

IMPPAT Phytochemical identifier: IMPHY004405

Phytochemical name: Glycyrol

Synonymous chemical names:
glycyrol

External chemical identifiers:
CID:5320083, ChEMBL:CHEMBL132695, ChEBI:80832, ZINC:ZINC000013130921, SureChEMBL:SCHEMBL758197, MolPort-039-339-022

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Chemical structure information

SMILES:
COc1c(CC=C(C)C)c(O)cc2c1c1oc3c(c1c(=O)o2)ccc(c3)O

InChI:
InChI=1S/C21H18O6/c1-10(2)4-6-12-14(23)9-16-18(19(12)25-3)20-17(21(24)27-16)13-7-5-11(22)8-15(13)26-20/h4-5,7-9,22-23H,6H2,1-3H3

InChIKey:
LWESBHWAOZORCQ-UHFFFAOYSA-N

DeepSMILES:
COccCC=CC)C))))cO)ccc6coccc5c=O)o9)))cccc6)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2ccccc2c2oc3ccccc3c12

Scaffold Graph/Node level:
OC1OC2CCCCC2C2OC3CCCCC3C12

Scaffold Graph level:
CC1CC2CCCCC2C2CC3CCCCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Coumestans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Coumestan

NP-Likeness score: 1.904

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Chemical structure download