carbenoxolone   

GtoPdb Ligand ID: 4151

Compound class: Synthetic organic
Comment: Carbenoxolone is derived from licorice root, and has a steroid-like chemical structure. Formulations used clinically typically contain carbenoxolone sodium.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 117.97
Molecular weight 570.36
XLogP 6.86
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES O=C(OC1CCC2(C(C1(C)C)CCC1(C2C(=O)C=C2C1(C)CCC1(C2CC(C)(CC1)C(=O)O)C)C)C)CCC(=O)O
Isomeric SMILES O=C(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)CCC(=O)O
InChI InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1
InChI Key OBZHEBDUNPOCJG-WBXJDKIVSA-N
Selectivity at ion channels
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
VRAC Hs Channel blocker - - - -
Cx23 Hs Inhibitor - - - -
Cx25 Hs Inhibitor - - - -
Cx26 Hs Inhibitor - - - -
Cx30 Hs Inhibitor - - - -
Cx30.2 Hs Inhibitor - - - -
Cx30.3 Hs Inhibitor - - - -
Cx31 Hs Inhibitor - - - -
Cx31.1 Hs Inhibitor - - - -
Cx31.9 Hs Inhibitor - - - -
Cx32 Hs Inhibitor - - - -
Cx36 Hs Inhibitor - - - -
Cx37 Hs Inhibitor - - - -
Cx40 Hs Inhibitor - - - -
Cx40.1 Hs Inhibitor - - - -
Cx43 Hs Inhibitor - - - -
Cx45 Hs Inhibitor - - - -
Cx46 Hs Inhibitor - - - -
Cx47 Hs Inhibitor - - - -
Cx50 Hs Inhibitor - - - -
Cx59 Hs Inhibitor - - - -
Cx62 Hs Inhibitor - - - -
Px1 Hs Inhibitor - - - -
Px2 Hs Inhibitor - - - -
Px3 Hs Inhibitor - - - -
Ligand mentioned in the following text fields