Molecular Details
DICL_CP_0358968
- [(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] (Z)-2-methylbut-2-enoate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0358968
PubChem CID
Molecular Formula
C22H32O5 Molecular Weight
376.493 g/mol
Synonyms/Alias
[Torilin; 13018-10-5; [(5S;6R;8S;8aR)-5-(2-acetyloxypropan-2-yl)-3;8-dimethyl-2-oxo-4;5;6;7;8;8a-hexahydro-1H-azulen-6-yl] (Z)-2-methylbut-2-enoate; R81X95X49L; UNII-R81X95X49L; 2-BUTENOIC ACID; 2-MET...
InChI Key
IQWVFAXBJQKUDH-TXCQZRSTSA-N
InChI
InChI=1S/C22H32O5/c1-8-12(2)21(25)26-20-9-13(3)16-11-19(24)14(4)17(16)10-18(20)22(6,7)27-15(5)23/h8,...
IUPAC Name
[(5S,6R,8S,8aR)-5-(2-acetyloxypropan-2-yl)-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-6-yl] (Z)-2-methylbut-2-enoate
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
59 60 0 0 0 0 0 0 0 0999 V2000
4.3110 1.7854 -0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6114 2.2003 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0382 1.669...
Experimental Data
Activity Data
Target Ion Channel
Potassium voltage-gated channel subfamily A member 5
Uniprot Accession Number
Function
Blocker
Species
Mus musculus (Mouse)
IC50
IC50: 2510 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 7.2
Holding Potential
−80 mV mV
Temperature
Room Temperature
Test Method
Patch-clamping
Test Species
L(tk-) cell
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
4
logP
4.1577
Complexity
102.858
TPSA (Ų)
69.67
H-Bond Donors
0
H-Bond Acceptors
5
Ring Count
2