Molecular Details
DICL_CP_0451682
- (1S,3R,4S,5S,9R,13R)-9-[(1R)-1-hydroxyethyl]-3-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,13,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11,14-trione
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0451682
PubChem CID
Molecular Formula
C32H46O10 Molecular Weight
590.71 g/mol
Synonyms/Alias
[Oscillatoxin M]
InChI Key
GIOQOKLUZQUXTG-PWDIUGTISA-N
InChI
InChI=1S/C32H46O10/c1-18(11-12-23(38-7)21-9-8-10-22(34)13-21)29-19(2)25-15-32(41-29)30(4,5)16-26(35)...
IUPAC Name
(1S,3R,4S,5S,9R,13R)-9-[(1R)-1-hydroxyethyl]-3-[(2S,5S)-5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,13,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11,14-trione
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
-0.6459 -0.5533 2.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1000 -0.8166 0.8918 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0959 -1.653...
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: 3790 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
4.3898
Complexity
151.2096
TPSA (Ų)
137.82
H-Bond Donors
2
H-Bond Acceptors
10
Ring Count
4