Molecular Details
DICL_CP_0426596
- [(1R,2R,3S,6S,7S,9S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0426596
PubChem CID
Molecular Formula
C25H35NO9 Molecular Weight
493.553 g/mol
Synonyms/Alias
[ryanodine; 15662-33-6; Ryanodin; Ryanodol; 3-(1H-pyrrole-2-carboxylate); [(1R;2R;3S;6S;7S;9S;10R;11S;12R;13S;14R)-2;6;9;11;13;14-hexahydroxy-3;7;10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01;...
InChI Key
JJSYXNQGLHBRRK-SFEDZAPPSA-N
InChI
InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24...
IUPAC Name
[(1R,2R,3S,6S,7S,9S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
CAS Number
15662-33-6
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
70 75 0 0 0 0 0 0 0 0999 V2000
5.7830 1.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2893 1.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9326 2.255...
Experimental Data
Activity Data
Target Ion Channel
Ryanodine receptor 1
Uniprot Accession Number
Function
Antagonist
Species
Homo sapiens (Human)
IC50
IC50: 3.3 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 7.1
Holding Potential
Not specified
Temperature
Room Temperature
Test Method
Binding assay ([3H] Ryanodine)
Test Species
mouse brain
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
35
Rotatable Bonds
3
logP
-0.1876
Complexity
118.635
TPSA (Ų)
172.7
H-Bond Donors
7
H-Bond Acceptors
9
Ring Count
7