Molecular Details
DICL_CP_0417415
- [(1R,2R,5R,6S,7S,8S,11S,12R)-2,6,8,12-tetrahydroxy-3,7,11-trimethyl-14-oxo-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-5-yl] 1H-pyrrole-2-carboxylate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0417415
PubChem CID
Molecular Formula
C25H33NO8 Molecular Weight
475.538 g/mol
Synonyms/Alias
[Anhydroryanodine; CHEMBL164257; Ryanodine; anhydro-; 6883-31-4; BDBM50016408; BRN 0068693; 4-22-00-00227 (Beilstein Handbook Reference); 1H-Pyrrole-2-carboxylic acid; 3a;4;5;6;7;7a;8;8a-octahydro-3a;...
InChI Key
PFPMKZBSCJNBMC-KGSHZRFRSA-N
InChI
InChI=1S/C25H33NO8/c1-12(2)17-14(4)23(31)24(32,19(17)33-20(29)15-7-6-10-26-15)21(5)11-16(27)34-25(23...
IUPAC Name
[(1R,2R,5R,6S,7S,8S,11S,12R)-2,6,8,12-tetrahydroxy-3,7,11-trimethyl-14-oxo-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-en-5-yl] 1H-pyrrole-2-carboxylate
CAS Number
6883-31-4
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
67 71 0 0 0 0 0 0 0 0999 V2000
-5.6429 0.8028 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5987 0.1896 -0.9909 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8742 1.296...
Experimental Data
Activity Data
Target Ion Channel
Ryanodine receptor 1
Uniprot Accession Number
Function
Activator
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
EC50: 52000 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.0
Holding Potential
−35 mV mV
Temperature
24 °C
Test Method
Patch-clamping
Test Species
Not specified
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
34
Rotatable Bonds
3
logP
1.2159
Complexity
118.3354
TPSA (Ų)
149.31
H-Bond Donors
5
H-Bond Acceptors
8
Ring Count
5