Summary

IMPPAT Phytochemical identifier: IMPHY010136

Phytochemical name: (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10,14b-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylic acid

Synonymous chemical names:
18α-hydroxyglycyrrhetic acid

External chemical identifiers:
CID:101280181, ZINC:ZINC000238743357

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Chemical structure information

SMILES:
O=C1C=C2[C@@]([C@]3([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC3)(C)C)O)C)(C)CC[C@@]1([C@]2(O)C[C@](C)(CC1)C(=O)O)C

InChI:
InChI=1S/C30H46O5/c1-24(2)19-8-11-29(7)22(27(19,5)10-9-21(24)32)18(31)16-20-28(29,6)15-14-26(4)13-12-25(3,23(33)34)17-30(20,26)35/h16,19,21-22,32,35H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22+,25-,26+,27-,28+,29+,30-/m0/s1

InChIKey:
FCVHQYZUEPQNJU-FLXZDBSJSA-N

DeepSMILES:
O=CC=C[C@@][C@][C@H]6[C@@]C)CC[C@@H]C[C@@H]6CC%10)))C)C))O))))))C))C)CC[C@@][C@]6O)C[C@]C)CC6))C=O)O)))))C

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: 3.03

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Chemical structure download