CHEMBL2151605
Derivative of Glycyrrhetinic Acid (Enoxolone). IC50 microM CES2 0.02 +/- 0.005; CES1 20.41 +/- 6.39
General
Type : Terpenoid, Oxobutanoate
Chemical_Nomenclature : 4-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-ethoxycarbonyl-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-4-oxobutanoic acid
Canonical SMILES : CCOC(=O)[C@]1(CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)CCC(=O)O)C)C)[C@@H]2C1)C)C)C
InChI : InChI=1S\/C36H54O7\/c1-9-42-30(41)33(5)17-16-32(4)18-19-35(7)22(23(32)21-33)20-24(37)29-34(6)14-13-26(43-28(40)11-10-27(38)39)31(2,3)25(34)12-15-36(29,35)8\/h20,23,25-26,29H,9-19,21H2,1-8H3,(H,38,39)\/t23-,25-,26-,29+,32+,33-,34-,35+,36+\/m0\/s1
InChIKey : YQEIGSFQEZWSQP-LLVBBBEWSA-N
Other name(s) : BDBM50154559 || Compound 15
Target
Families : CHEMBL2151605 ligand of proteins in family
Carb_B_Chordata
Protein :
human-CES2
References (2)
| Title : Design, synthesis, and structure-activity relationship study of glycyrrhetinic acid derivatives as potent and selective inhibitors against human carboxylesterase 2 - Zou_2016_Eur.J.Med.Chem_112_280 |
| Author(s) : Zou LW , Li YG , Wang P , Zhou K , Hou J , Jin Q , Hao DC , Ge GB , Yang L |
| Ref : Eur Journal of Medicinal Chemistry , 112 :280 , 2016 |
| Abstract : |
| PubMedSearch : Zou_2016_Eur.J.Med.Chem_112_280 |
| PubMedID: 26900660 |
| Title : Synthesis and antitumor activity of ring A modified glycyrrhetinic acid derivatives - Csuk_2011_Eur.J.Med.Chem_46_5356 |
| Author(s) : Csuk R , Schwarz S , Siewert B , Kluge R , Strohl D |
| Ref : Eur Journal of Medicinal Chemistry , 46 :5356 , 2011 |
| Abstract : |
| PubMedSearch : Csuk_2011_Eur.J.Med.Chem_46_5356 |
| PubMedID: 21959232 |