Molecular Details
DICL_CP_0449611
- (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0449611
PubChem CID
Molecular Formula
C34H50O7 Molecular Weight
570.767 g/mol
Synonyms/Alias
[carbenoxolone; 5697-56-3; MM6384NG73; Carbenoxolone (INN); CARBENOXOLONE [INN]; Carbenoxolona; Carbenoxolonum; Carbenoxolone [INN:BAN]; Carbenoxolonum [INN-Latin]; Carbenoxolona [INN-Spanish]; UNII-M...
InChI Key
OBZHEBDUNPOCJG-WBXJDKIVSA-N
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-...
IUPAC Name
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(3-carboxypropanoyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
CAS Number
7421-40-1
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
91 95 0 0 0 0 0 0 0 0999 V2000
-4.3033 1.6241 2.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6733 1.3776 0.7626 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2012 1.692...
Experimental Data
Activity Data
Target Ion Channel
Pannexin-1
Uniprot Accession Number
Function
Blocker
Species
Homo sapiens (Human)
IC50
IC50: 98000 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not mention mV
Temperature
Not mention
Test Method
Patch-clamping
Test Species
Not specified
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
41
Rotatable Bonds
5
logP
6.8283
Complexity
153.8146
TPSA (Ų)
117.97
H-Bond Donors
2
H-Bond Acceptors
5
Ring Count
5