Molecular Details
DICL_CP_0451683
- (1S,3R,4S,5S,9R,12R)-12-hydroxy-9-[(1R)-1-hydroxyethyl]-3-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadec-13-ene-7,11-dione
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0451683
PubChem CID
Molecular Formula
C32H46O10 Molecular Weight
590.71 g/mol
Synonyms/Alias
[Oscillatoxin K]
InChI Key
OWTBBQRQUFQNTL-YXSSLHAJSA-N
InChI
InChI=1S/C32H46O10/c1-17(11-12-23(38-7)21-9-8-10-22(34)13-21)28-19(3)25-16-32(41-28)31(5,6)15-18(2)2...
IUPAC Name
(1S,3R,4S,5S,9R,12R)-12-hydroxy-9-[(1R)-1-hydroxyethyl]-3-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadec-13-ene-7,11-dione
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
88 91 0 0 0 0 0 0 0 0999 V2000
-0.8597 1.9527 3.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6732 0.5537 3.1402 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0062 -0.231...
Experimental Data
Activity Data
Target Ion Channel
Potassium voltage-gated channel subfamily A member 5
Uniprot Accession Number
Function
Inhibitor
Species
Mus musculus (Mouse)
IC50
IC50: 3860 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
−70 mV mV
Temperature
22–24 °C
Test Method
Patch-clamping
Test Species
mouse L cell
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
42
Rotatable Bonds
7
logP
4.3068
Complexity
151.8874
TPSA (Ų)
140.98
H-Bond Donors
3
H-Bond Acceptors
10
Ring Count
4