Molecular Details
DICL_CP_0374204
- [(1R,2S,3R,4R,5S)-2,5-dihydroxy-3,4-diphosphonooxycyclohexyl] dihydrogen phosphate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0374204
PubChem CID
Molecular Formula
C6H15O14P3 Molecular Weight
404.094 g/mol
Synonyms/Alias
[6-Deoxyinositol 1;4;5-triphosphate; 124501-87-7; CHEMBL1213201; [(1R;2S;3R;4R;5S)-2;5-dihydroxy-3;4-diphosphonooxycyclohexyl] dihydrogen phosphate; 6-Deoxy-ins(1;4;5)P3; DTXSID20924855; BDBM50323710;...
InChI Key
GHYKQXTYUPPQMF-DSOBHZJASA-N
InChI
InChI=1S/C6H15O14P3/c7-2-1-3(18-21(9,10)11)4(8)6(20-23(15,16)17)5(2)19-22(12,13)14/h2-8H,1H2,(H2,9,1...
IUPAC Name
[(1R,2S,3R,4R,5S)-2,5-dihydroxy-3,4-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
38 38 0 0 0 0 0 0 0 0999 V2000
-1.2626 -1.1766 -0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0936 -1.6712 -0.4115 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0943 -0.493...
Experimental Data
Activity Data
Target Ion Channel
Inositol 1-4-5-trisphosphate receptor type 1 (N terminus (NT, residues 1–604)
Uniprot Accession Number
Function
Agonist
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
Kd: 4010 nM
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 8.3
Holding Potential
Not specified
Temperature
4 °C
Test Method
Binding assay
Test Species
DT40-IP3R1 cells
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
3H-IP3 binding to N-terminal (NT, residues 1-604)
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
23
Rotatable Bonds
6
logP
-2.4544
Complexity
67.3819
TPSA (Ų)
240.74
H-Bond Donors
8
H-Bond Acceptors
8
Ring Count
1