Molecular Details
DICL_CP_0442562
- [(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,11,14-tetrahydroxy-9,13-dimethoxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1-methylpyrrole-2-carboxylate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0442562
PubChem CID
Molecular Formula
C28H41NO9 Molecular Weight
535.634 g/mol
Synonyms/Alias
[CHEMBL2273046; CHEMBL350638; BDBM50016409; 2;6;11;14-tetrahydroxy-11-isopropyl-9;13-dimethoxy-3;7;10-trimethyl-(1R;2R;3S;6S;7S;9S;10R;11S;12R;13S;14R)-15-oxapentacyclo[7.5.1.01;6.07;13.010;14]pentade...
InChI Key
FRLUGWKVSMWDSX-XNHXMLPGSA-N
InChI
InChI=1S/C28H41NO9/c1-15(2)25(33)20(37-19(31)17-10-9-13-29(17)6)27(36-8)21(4)14-24(35-7)22(25,5)28(2...
IUPAC Name
[(1R,2R,3S,6S,7S,9S,10S,11S,12R,13S,14R)-2,6,11,14-tetrahydroxy-9,13-dimethoxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1-methylpyrrole-2-carboxylate
CAS Number
106821-50-5
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
79 84 0 0 0 0 0 0 0 0999 V2000
-6.1193 -0.9826 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7371 -0.8542 -0.1999 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1792 -2.267...
Experimental Data
Activity Data
Target Ion Channel
Calcium release-activated calcium channel protein 3(Orai3)
Uniprot Accession Number
Function
Blocker
Species
Homo sapiens (Human)
IC50
IC50: 3800 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 7.4
Holding Potential
−100 to 100 mV mV
Temperature
25 °C
Test Method
Patch-clamping
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
38
Rotatable Bonds
5
logP
1.131
Complexity
132.8357
TPSA (Ų)
139.84
H-Bond Donors
4
H-Bond Acceptors
10
Ring Count
7