Molecular Details
DICL_CP_0449858
- (1S,3R,4S,5S,9R,12Z)-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]octadeca-12,14-diene-7,11-dione
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0449858
PubChem CID
Molecular Formula
C32H44O9 Molecular Weight
572.695 g/mol
Synonyms/Alias
[Oscillatoxin J]
InChI Key
XPJZPLJLFCWIOQ-HMYCQTKRSA-N
InChI
InChI=1S/C32H44O9/c1-18(11-12-24(37-7)22-9-8-10-23(34)13-22)30-20(3)27-17-32(41-30)31(5,6)16-19(2)25...
IUPAC Name
(1S,3R,4S,5S,9R,12Z)-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]octadeca-12,14-diene-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
85 88 0 0 0 0 0 0 0 0999 V2000
0.0957 2.5533 0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0495 1.0151 0.9621 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3309 0.577...
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: 2610 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
41
Rotatable Bonds
7
logP
5.112
Complexity
150.4036
TPSA (Ų)
120.75
H-Bond Donors
2
H-Bond Acceptors
9
Ring Count
4