Molecular Details
DICL_CP_0310556
- 5-hydroxy-2-methylnaphthalene-1,4-dione
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0310556
PubChem CID
Molecular Formula
C11H8O3 Molecular Weight
188.182 g/mol
Synonyms/Alias
[Plumbagin; 481-42-5; 5-hydroxy-2-methylnaphthalene-1;4-dione; 5-Hydroxy-2-methyl-1;4-naphthoqui; Plumbagine; 2-Methyljuglone; Plumbaein; Plumbagone; 5-Hydroxy-2-methyl-1;4-naphthalenedione; 1;4-Napht...
InChI Key
VCMMXZQDRFWYSE-UHFFFAOYSA-N
InChI
InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3
IUPAC Name
5-hydroxy-2-methylnaphthalene-1,4-dione
CAS Number
481-74-3
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
14 15 0 0 0 0 0 0 0 0999 V2000
-3.8471 0.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3475 0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5665 1...
Experimental Data
Activity Data
Target Ion Channel
Cystic fibrosis transmembrane conductance regulator (Chloride channel)
Uniprot Accession Number
Function
Inhibitor
Species
Rattus norvegicus (Rat)
IC50
IC50: 3900 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
Not specified
Temperature
37 °C
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
Test Species
HT-29 cell
Binding Information
Binding Site
Transmembrane domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
14
Rotatable Bonds
0
logP
1.7175
Complexity
50.5248
TPSA (Ų)
54.37
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
2