Molecular Details
DICL_CP_0357792
- 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0357792
PubChem CID
Molecular Formula
C23H34O4 Molecular Weight
374.521 g/mol
Synonyms/Alias
[Digitoxigenin; 143-62-4; Cerberigenin; Thevetigenin; Echujetin; Evonogenin; Digitoxigenine; MLS002153810; S63WOD4VOL; 3-[(3S;5R;8R;9S;10S;13R;14S;17R)-3;14-dihydroxy-10;13-dimethyl-1;2;3;4;5;6;7;8;9;...
InChI Key
XZTUSOXSLKTKJQ-CESUGQOBSA-N
InChI
InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-...
IUPAC Name
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CAS Number
71-63-6
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
61 65 0 0 0 0 0 0 0 0999 V2000
-2.2972 2.1935 0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3420 0.9107 -0.1322 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8410 1.312...
Experimental Data
Activity Data
Target Ion Channel
Potassium voltage-gated channel subfamily A member 2
Uniprot Accession Number
Function
Blocker
Species
Rattus norvegicus (Rat)
IC50
IC50: 2 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
−60 mV mV
Temperature
24 °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
27
Rotatable Bonds
1
logP
3.6043
Complexity
101.7256
TPSA (Ų)
66.76
H-Bond Donors
2
H-Bond Acceptors
4
Ring Count
5