Molecular Details
DICL_CP_0340175
- 6-(6-methoxy-1,3-benzodioxol-5-yl)furo[3,2-g]chromen-7-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0340175
PubChem CID
Molecular Formula
C19H12O6 Molecular Weight
336.299 g/mol
Synonyms/Alias
[Pachyrrhizin; Neorautone; 10091-01-7; Pachyrhizin; 6-(6-methoxy-1;3-benzodioxol-5-yl)furo[3;2-g]chromen-7-one; 3F597EPM0S; 7H-Furo(3;2-g)(1)benzopyran-7-one; 6-(6-methoxy-1;3-benzodioxol-5-yl)-; NSC-...
InChI Key
PENSQRMNZZWMGV-UHFFFAOYSA-N
InChI
InChI=1S/C19H12O6/c1-21-16-8-18-17(23-9-24-18)6-12(16)13-5-11-4-10-2-3-22-14(10)7-15(11)25-19(13)20/...
IUPAC Name
6-(6-methoxy-1,3-benzodioxol-5-yl)furo[3,2-g]chromen-7-one
CAS Number
10091-01-7
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
37 41 0 0 0 0 0 0 0 0999 V2000
-1.9658 -2.5175 2.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4606 -1.6038 1.1071 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2236 -0.604...
Experimental Data
Activity Data
Target Ion Channel
Cystic fibrosis transmembrane conductance regulator (Chloride channel)
Uniprot Accession Number
Function
Inhibitor
Species
Mus musculus (Mouse)
IC50
IC50: 2870 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 mention mV
Temperature
Not mention
Test Method
Patch-clamping
Test Species
Calu-3 cell
Binding Information
Binding Site
Transmembrane domain
Binding Site Residue
Not specified
Disease Information
Related Disease
treatment of secretory diarrhea
References
URL
N/A (Not available)
PMID
Patent
N/A (Not available)
Computed Properties
Heavy Atom Count
25
Rotatable Bonds
2
logP
3.9435
Complexity
90.367
TPSA (Ų)
71.04
H-Bond Donors
0
H-Bond Acceptors
6
Ring Count
5