Molecular Details
DICL_CP_0313960
- 2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-ol
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0313960
PubChem CID
Molecular Formula
C14H20O2 Molecular Weight
220.312 g/mol
Synonyms/Alias
[2;2;5;7;8-Pentamethyl-6-chromanol; 950-99-2; Chromanol; Chromane C1; 2;2;5;7;8-pentamethylchroman-6-ol; Chroman C1; APC-100; PMHCR; 2;2;5;7;8-Pentamethyl-6-hydroxychroman; 2;2;5;7;8-Pentamethyl-1-hyd...
InChI Key
SEBPXHSZHLFWRL-UHFFFAOYSA-N
InChI
InChI=1S/C14H20O2/c1-8-9(2)13-11(10(3)12(8)15)6-7-14(4,5)16-13/h15H,6-7H2,1-5H3
IUPAC Name
2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-ol
CAS Number
59-02-9
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
16 17 0 0 0 0 0 0 0 0999 V2000
-3.4264 1.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2687 0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8638 1...
Experimental Data
Activity Data
Target Ion Channel
Potassium voltage-gated channel subfamily KQT member 1/E member 1
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 7.5
Holding Potential
−80 mV mV
Temperature
Room Temperature
Test Method
Patch-clamping
Test Species
Xenopus laevis oocyte
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
16
Rotatable Bonds
0
logP
3.4211
Complexity
65.3458
TPSA (Ų)
29.46
H-Bond Donors
1
H-Bond Acceptors
2
Ring Count
2