Molecular Details
DICL_CP_0331849
- (10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0331849
PubChem CID
Molecular Formula
C21H28O2 Molecular Weight
312.453 g/mol
Synonyms/Alias
[(Z)-Gugglesterone; (17Z)-Guggulsterone; trans-4;17(20)-Pregnadiene-3;16-dione; 4;17(20)-cis-Pregnadiene-3;6-dione; Lopac0_000433; SCHEMBL258031; CHEMBL372106; SCHEMBL12858540; WDXRGPWQVHZTQJ-XCTJHIRP...
InChI Key
WDXRGPWQVHZTQJ-XCTJHIRPSA-N
InChI
InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,...
IUPAC Name
(10R,13S,17Z)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione
CAS Number
39025-23-5
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
23 26 0 0 0 0 0 0 0 0999 V2000
-6.2076 0.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7587 1.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6979 0...
Experimental Data
Activity Data
Target Ion Channel
Two-pore domain potassium channel subfamily K member 18
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 11900 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 7.35
Holding Potential
−80 mV mV
Temperature
Not mention
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
23
Rotatable Bonds
0
logP
4.6436
Complexity
90.857
TPSA (Ų)
34.14
H-Bond Donors
0
H-Bond Acceptors
2
Ring Count
4