Molecular Details
DICL_CP_0426608
- [(1R,2R,3S,6S,7R,9R,10S,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-3-carboxylate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0426608
PubChem CID
Molecular Formula
C25H35NO9 Molecular Weight
493.553 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
URVDQZDQPQVIGE-ZORYXUITSA-N
InChI
InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-9-26-10-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24...
IUPAC Name
[(1R,2R,3S,6S,7R,9R,10S,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-3-carboxylate
CAS Number
N/A (Not available)
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
-0.7147 1.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5884 2.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8914 3.233...
Experimental Data
Activity Data
Target Ion Channel
Ryanodine receptor 3
Uniprot Accession Number
Function
Antagonist
Species
Mus musculus (Mouse)
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 7.0
Holding Potential
Not specified
Temperature
Not mention
Test Method
Binding assay
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
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