Molecular Details
DICL_CP_0409312
- [(E,5S)-5-[(1R,4aS,11aR)-1-acetyloxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-yl]-5-acetyloxy-2-methylpent-2-enyl] acetate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0409312
PubChem CID
Molecular Formula
C26H36O7 Molecular Weight
460.567 g/mol
Synonyms/Alias
[waixenicin A; GTPL6359; Q27089212; (2E;5S)-5-[(1R;4aS;11aR)-1-Acetoxy-7-methyl-11-methylene-1;4a;5;6;9;10;11;11a-octahydrocyclonona[c]pyran-4-yl]-2-methyl-2-pentene-1;5-diyl diacetate]
InChI Key
DCZJIZRGTZFSQY-VWQHOESYSA-N
InChI
InChI=1S/C26H36O7/c1-16-8-7-9-18(3)25-22(12-10-16)23(15-31-26(25)33-21(6)29)24(32-20(5)28)13-11-17(2...
IUPAC Name
[(E,5S)-5-[(1R,4aS,11aR)-1-acetyloxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-yl]-5-acetyloxy-2-methylpent-2-enyl] acetate
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
33 34 0 0 0 0 0 0 0 0999 V2000
2.3533 -5.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7589 -4.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2546 -3...
Experimental Data
Activity Data
Target Ion Channel
Transient receptor potential cation channel subfamily M member 7
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 7000 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 mV mV
Temperature
22 °C
Test Method
Patch-clamping
Test Species
HEK293 cell (Homo sapiens embryonic kidney 293 cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
URL
N/A (Not available)
PMID
Patent
N/A (Not available)
Computed Properties
Heavy Atom Count
33
Rotatable Bonds
7
logP
4.9298
Complexity
123.628
TPSA (Ų)
88.13
H-Bond Donors
0
H-Bond Acceptors
7
Ring Count
2