Molecular Details
DICL_CP_0423026
- trisodium;[(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-bis[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0423026
PubChem CID
Molecular Formula
C6H12Na3O15P3 Molecular Weight
486.039 g/mol
Synonyms/Alias
[141611-10-1; D-myo-Inositol-1;4;5-triphosphate; sodium salt; 1;4;5-IP3; D-myo-Inositol 1;4;5-tris-phosphate trisodium salt]
InChI Key
ZVCVTWVBDIPWPZ-ZKVWPJASSA-K
InChI
InChI=1S/C6H15O15P3.3Na/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12;;;/h1-9H,(...
IUPAC Name
trisodium;[(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-bis[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate
CAS Number
14306-25-3
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
39 36 0 0 0 0 0 0 0 0999 V2000
-1.0137 -1.4889 -0.8748 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3808 -1.8132 -0.2833 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3234 -0.566...
Experimental Data
Activity Data
Target Ion Channel
Inositol 1-4-5-trisphosphate receptor type 2
Uniprot Accession Number
Function
Agonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
EC50: 145000 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.0
Holding Potential
Not specified
Temperature
20 °C
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
Test Species
Not specified
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
R504, R568 and K569
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
27
Rotatable Bonds
6
logP
-14.3676
Complexity
62.1153
TPSA (Ų)
269.46
H-Bond Donors
6
H-Bond Acceptors
12
Ring Count
1