Molecular Details
DICL_CP_0319828
- 4-[(2S,3S)-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0319828
PubChem CID
Molecular Formula
C18H18O2 Molecular Weight
266.34 g/mol
Synonyms/Alias
[(+)-Conocarpan; Conocarpan; 221666-27-9; 4-[(2S;3S)-3-methyl-5-[(E)-prop-1-enyl]-2;3-dihydro-1-benzofuran-2-yl]phenol; 4-[(2S;3S)-3-methyl-5-[(E)-prop-1-enyl]-2;3-dihydrobenzofuran-2-yl]phenol; SCHEM...
InChI Key
GXJSAHXNLJFDPO-OFXNJDNMSA-N
InChI
InChI=1S/C18H18O2/c1-3-4-13-5-10-17-16(11-13)12(2)18(20-17)14-6-8-15(19)9-7-14/h3-12,18-19H,1-2H3/b4...
IUPAC Name
4-[(2S,3S)-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
CAS Number
80510-06-1
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
38 40 0 0 0 0 0 0 0 0999 V2000
6.4206 -1.3081 -1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2035 -1.1410 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0482 -0.725...
Experimental Data
Activity Data
Target Ion Channel
Short transient receptor potential channel 6
Uniprot Accession Number
Function
Activator
Species
Homo sapiens (Human)
IC50
IC50: 19300 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
37 °C
Test Method
Patch-clamping
Test Species
HK-2 cell
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
20
Rotatable Bonds
2
logP
4.6625
Complexity
81.0408
TPSA (Ų)
29.46
H-Bond Donors
1
H-Bond Acceptors
2
Ring Count
3