Molecular Details
DICL_CP_0431587
- [(1R,2R,3S,6S,7S,9S,10S,11S,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] pyridine-3-carboxylate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0431587
PubChem CID
Molecular Formula
C26H35NO9 Molecular Weight
505.564 g/mol
Synonyms/Alias
[]
InChI Key
BLVJZMYEPDTENS-WFROXTRVSA-N
InChI
InChI=1S/C26H35NO9/c1-13(2)23(32)18(35-17(29)15-7-6-10-27-11-15)24(33)19(4)12-22(31)20(23,5)26(24,34...
IUPAC Name
[(1R,2R,3S,6S,7S,9S,10S,11S,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] pyridine-3-carboxylate
CAS Number
1253186-56-9
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
71 76 0 0 0 0 0 0 0 0999 V2000
-5.4467 2.0410 1.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5361 1.1234 1.0793 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7629 1.381...
Experimental Data
Activity Data
Target Ion Channel
Ryanodine receptor 2
Uniprot Accession Number
Function
Activator
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
Kd: 108 nM
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
37 °C
Test Method
Binding assay ([3H] ryanodine)
Test Species
Not specified
Binding Information
Binding Site
Transmembrane domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
36
Rotatable Bonds
3
logP
-0.1207
Complexity
122.0793
TPSA (Ų)
169.8
H-Bond Donors
6
H-Bond Acceptors
10
Ring Count
7