Molecular Details
DICL_CP_0362243
- (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0362243
PubChem CID
Molecular Formula
C27H42O Molecular Weight
382.632 g/mol
Synonyms/Alias
[CHOLESTA-3;5-DIEN-7-ONE; 567-72-6; 3;5-Cholestadien-7-one; .DELTA.3;5-Cholestadien-7-one; (8S;9S;10R;13R;14S;17R)-10;13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1;2;8;9;11;12;14;15;16;17-decahydrocyclo...
InChI Key
TTXJJFWWNDJDNR-CZRUWHASSA-N
InChI
InChI=1S/C27H42O/c1-18(2)9-8-10-19(3)21-12-13-22-25-23(14-16-27(21,22)5)26(4)15-7-6-11-20(26)17-24(2...
IUPAC Name
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
CAS Number
567-72-6
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
70 73 0 0 0 0 0 0 0 0999 V2000
-2.3952 -1.8850 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4285 -0.4925 -0.4015 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5334 -0.447...
Experimental Data
Activity Data
Target Ion Channel
Gamma-aminobutyric acid receptor subunit alpha-3/beta-3/gamma-2
Uniprot Accession Number
Function
Allosteric Modulator
Species
Mus musculus (Mouse)
IC50
IC50: 5500 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
28
Rotatable Bonds
5
logP
7.3729
Complexity
117.959
TPSA (Ų)
17.07
H-Bond Donors
0
H-Bond Acceptors
1
Ring Count
4