Summary

IMPPAT Phytochemical identifier: IMPHY012226

Phytochemical name: 18alpha-Glycyrrhetinic acid

Synonymous chemical names:
18alpha-glycyrrhetinic acid, 18α-glycyrrhetinic acid, glycyrrhetinic acid, beta

External chemical identifiers:
CID:73398, ChEMBL:CHEMBL454067, ZINC:ZINC000003977869, SureChEMBL:SCHEMBL352147, MolPort-039-062-015

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Chemical structure information

SMILES:
O=C1C=C2[C@H]3C[C@](C)(CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C)C(=O)O

InChI:
InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21+,22+,23-,26-,27+,28+,29-,30-/m1/s1

InChIKey:
MPDGHEJMBKOTSU-PMTKVOBESA-N

DeepSMILES:
O=CC=C[C@H]C[C@]C)CC[C@]6C)CC[C@]%10[C@][C@H]%14[C@@]C)CC[C@@H]C[C@@H]6CC%10)))C)C))O))))))C))C)))))))C=O)O

Functional groups:
CC(=O)O, CC(C)=CC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C3CCCCC3CCC2C2CCC3CCCCC3C12

Scaffold Graph/Node level:
OC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12

Scaffold Graph level:
CC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 3.183

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Chemical structure download