Molecular Details
DICL_CP_0384283
- [(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0384283
PubChem CID
Molecular Formula
C6H15O15P3 Molecular Weight
420.093 g/mol
Synonyms/Alias
[inositol 1;4;5-trisphosphate; 85166-31-0; 1;4;5-Insp3; d-myo-inositol-1;4;5-triphosphate; InsP3; 1D-myo-Inositol 1;4;5-trisphosphate; D-myo-Inositol 1;4;5-trisphosphate; Ins(1;4;5)P3; IP3; D-myo-Inos...
InChI Key
MMWCIQZXVOZEGG-XJTPDSDZSA-N
InChI
InChI=1S/C6H15O15P3/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,(H2,10,1...
IUPAC Name
[(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate
CAS Number
83-86-3
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
39 39 0 0 0 0 0 0 0 0999 V2000
1.3327 -1.0841 -0.5942 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1827 -1.8390 0.0975 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1244 -1.003...
Experimental Data
Activity Data
Target Ion Channel
Inositol 1-4-5-trisphosphate receptor type 1
Uniprot Accession Number
Function
Agonist
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
EC50: 24 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
DT40-IP3R1 cells
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Ins(1,4,5)P3 binding site
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
24
Rotatable Bonds
6
logP
-3.4836
Complexity
68.7717
TPSA (Ų)
260.97
H-Bond Donors
9
H-Bond Acceptors
9
Ring Count
1