Molecular Details
DICL_CP_0431264
- [(1S,2S,6R,10S,11R,13S,14R,15R)-13-butanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] butanoate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0431264
PubChem CID
Molecular Formula
C28H40O8 Molecular Weight
504.62 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
BQJRUJTZSGYBEZ-YVQNUNKESA-N
InChI
InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13...
IUPAC Name
[(1S,2S,6R,10S,11R,13S,14R,15R)-13-butanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] butanoate
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
76 79 0 0 0 0 0 0 0 0999 V2000
4.5469 3.9097 3.8815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9277 3.6385 2.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6315 2.827...
Experimental Data
Activity Data
Target Ion Channel
Transient receptor potential cation channel subfamily V member 4
Uniprot Accession Number
Function
Agonist
Species
Mus musculus (Mouse)
IC50
N/A (Not available)
EC50
EC50: 22470 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
−30 mV mV
Temperature
22–25 °C
Test Method
Patch-clamping
Test Species
HEK 293 cell
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
36
Rotatable Bonds
7
logP
2.6321
Complexity
130.3834
TPSA (Ų)
130.36
H-Bond Donors
3
H-Bond Acceptors
8
Ring Count
4