Molecular Details
DICL_CP_0453389
- 5-(((2S,5S,10S,12S,13R,14S,17R)-17-((2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl)-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl)oxy)-3,3-dimethyl-5-oxopentanoic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0453389
PubChem CID
N/A (Not available)
Molecular Formula
C37H62O7 Molecular Weight
618.896 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
WPQNBAXZFMYSIL-YXUCPHKQSA-N
InChI
InChI=1S/C37H62O7/c1-22(11-14-28(38)34(6,7)43)24-15-16-36(9)25-12-13-27-33(4,5)18-23(44-31(42)21-32(...
IUPAC Name
5-(((2S,5S,10S,12S,13R,14S,17R)-17-((2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl)-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl)oxy)-3,3-dimethyl-5-oxopentanoic acid
CAS Number
N/A (Not available)
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
106109 0 0 0 0 0 0 0 0999 V2000
-4.9005 -3.0580 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6411 -3.2722 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3895 -4.802...
Experimental Data
Activity Data
Target Ion Channel
ATP sensitive inward rectifier potassium channel 8/SUR2B
Uniprot Accession Number
Function
Blocker
Species
Homo sapiens (Human)
IC50
IC50: 550000 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
−140 mV mV
Temperature
Room Temperature
Test Method
Patch-clamping
Test Species
HEK293 cell (Homo sapiens embryonic kidney 293 cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
44
Rotatable Bonds
10
logP
7.0574
Complexity
171.6672
TPSA (Ų)
124.29
H-Bond Donors
4
H-Bond Acceptors
6
Ring Count
4