Summary

IMPPAT Phytochemical identifier: IMPHY011918

Phytochemical name: alpha-Glycyrrhizin

Synonymous chemical names:
18 alpha-glycyrrhizin, 18-alpha-glycyrrhizin, 18-alpha-glycyrrhizinic-acid, alpha-glycyrrhizin, glycyrrhizinic acid, 18-alpha

External chemical identifiers:
CID:158471, ChEMBL:CHEMBL4280362, ZINC:ZINC000254124762, FDASRS:80ARS2076G

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Chemical structure information

SMILES:
O[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@@H]2C[C@](C)(CC1)C(=O)O)C)C)C

InChI:
InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21+,22+,23+,24+,25+,26+,27-,28+,29+,30-,31-,34+,35+,38-,39+,40+,41-,42-/m1/s1

InChIKey:
LPLVUJXQOOQHMX-IOHDZAKGSA-N

DeepSMILES:
O[C@@H][C@@H]O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O))))))[C@H]O[C@@H][C@H]6O))C=O)O))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C=O)C=C[C@@]6C)CC[C@@][C@@H]6C[C@]C)CC6))C=O)O)))))C)))))))))C)))))C

Functional groups:
CC(=O)O, CC(C)=CC(C)=O, CO, CO[C@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C12

Scaffold Graph/Node level:
OC1CC2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C12

Scaffold Graph level:
CC1CC2C3CCCCC3CCC2C2CCC3CC(CC4CCCCC4CC4CCCCC4)CCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.52

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Chemical structure download