Molecular Details
DICL_CP_0338884
- (3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0338884
PubChem CID
Molecular Formula
C21H32O3 Molecular Weight
332.484 g/mol
Synonyms/Alias
[600-59-9; CHEMBL2057977; 3-beta-Hydroxy-5-alpha-pregnane-11;20-dione; EINECS 209-996-3; SCHEMBL643098; 5.alpha.-Pregnane-11;20-dione; 3.beta.-hydroxy-; DTXSID101287240; Pregnane-11;20-dione; 3-hydrox...
InChI Key
DUHUCHOQIDJXAT-YUUPMBNKSA-N
InChI
InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17...
IUPAC Name
(3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CAS Number
23930-19-0
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
24 27 0 0 0 0 0 0 0 0999 V2000
-6.3133 -0.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9034 -0.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6421 -2...
Experimental Data
Activity Data
Target Ion Channel
Glycine receptor beta
Uniprot Accession Number
Function
Agonist
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
EC50: 208000 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.35
Holding Potential
−70 mV mV
Temperature
22–25 °C
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
24
Rotatable Bonds
1
logP
3.7742
Complexity
92.2948
TPSA (Ų)
54.37
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
4