Molecular Details
DICL_CP_0384275
- [(1R,2S,3R,4R,5R,6R)-2,3,5-trihydroxy-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0384275
PubChem CID
Molecular Formula
C6H15O15P3 Molecular Weight
420.093 g/mol
Synonyms/Alias
[CHEMBL355920; BDBM50082886; Phosphoric acid mono-((1R;2R;3R;4R;5S;6R)-2;4;5-trihydroxy-3;6-bis-phosphonooxy-cyclohexyl) ester]
InChI Key
MMWCIQZXVOZEGG-WFCWIPFCSA-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,5R,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
1.7211 1.1907 0.1838 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4020 1.7423 -0.3995 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8317 0.978...
Experimental Data
Activity Data
Target Ion Channel
Inositol 1-4-5-trisphosphate receptor type 3
Uniprot Accession Number
Function
Agonist
Species
Homo sapiens (Human)
IC50
IC50: 3000 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 8.5
Holding Potential
Not specified
Temperature
0 °C
Test Method
Binding assay
Test Species
Bovine adrenal microsomes
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