Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010133

Phytochemical name: Enoxolone

Synonymous chemical names:
glycyrrhetic acid, glycyrrhetinic acid

External chemical identifiers:
CID:CID_10114, ChEMBL:CHEMBL230006, ChEBI:CHEBI:30853, ZINC:ZINC000019203131, FDASRS:P540XA09DR, SureChEMBL:SCHEMBL18540, MolPort-002-507-130

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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+/m0/s1

InChIKey:
MPDGHEJMBKOTSU-YKLVYJNSSA-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)C=C(C)C, CC(=O)O, CO

Link to spectral information:
MSBNK-Keio_Univ-KO003034, MSBNK-Keio_Univ-KO003035, MSBNK-Keio_Univ-KO000937, MSBNK-Keio_Univ-KO000934, MSBNK-Keio_Univ-KO000935, MSBNK-Keio_Univ-KO003036, MSBNK-Keio_Univ-KO000936, MSBNK-Keio_Univ-KO003037, MSBNK-Keio_Univ-KO008984, MSBNK-Keio_Univ-KO008978, MSBNK-Keio_Univ-KO008979, MSBNK-Keio_Univ-KO008980, MSBNK-Keio_Univ-KO008981, MSBNK-Keio_Univ-KO008982, MSBNK-Keio_Univ-KO008983, MSBNK-Keio_Univ-KO008985, MSBNK-Keio_Univ-KO003038, MSBNK-Keio_Univ-KO000933, MSBNK-Eawag-EQ326302, MSBNK-Eawag-EQ326358, MSBNK-Eawag-EQ326301, MSBNK-Eawag-EQ326303, MSBNK-Eawag-EQ326304, MSBNK-Eawag-EQ326305, MSBNK-Eawag-EQ326306, MSBNK-Eawag-EQ326307, MSBNK-Eawag-EQ326359, MSBNK-Eawag-EQ326308, MSBNK-Eawag-EQ326351, MSBNK-Eawag-EQ326352, MSBNK-Eawag-EQ326353, MSBNK-Eawag-EQ326354, MSBNK-Eawag-EQ326355, MSBNK-Eawag-EQ326356, MSBNK-Eawag-EQ326357, MSBNK-Eawag-EQ326309

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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