Molecular Details
DICL_CP_0309160
- (5-formylfuran-2-yl)methyl acetate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0309160
PubChem CID
Molecular Formula
C8H8O4 Molecular Weight
168.148 g/mol
Synonyms/Alias
[5-Acetoxymethyl-2-furaldehyde; 10551-58-3; (5-formylfuran-2-yl)methyl acetate; 5-Formylfurfuryl acetate; 5-(ACETOXYMETHYL)FURFURAL; 2-Furancarboxaldehyde; 5-[(acetyloxy)methyl]-; 5HH6180XYD; 5-ACETOX...
InChI Key
QAVITTVTXPZTSE-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O4/c1-6(10)11-5-8-3-2-7(4-9)12-8/h2-4H,5H2,1H3
IUPAC Name
(5-formylfuran-2-yl)methyl acetate
CAS Number
10551-58-3
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
20 20 0 0 0 0 0 0 0 0999 V2000
-3.8301 -0.8157 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7745 -0.2206 -0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0671 0.162...
Experimental Data
Activity Data
Target Ion Channel
Aquaporin-1
Uniprot Accession Number
Function
Blocker
Species
Homo sapiens (Human)
IC50
IC50: ~3000 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
−110 to 60 mV mV
Temperature
Not mention
Test Method
Patch-clamping
Test Species
Xenopus laevis oocyte
Binding Information
Binding Site
Transmembrane domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
12
Rotatable Bonds
3
logP
1.1552
Complexity
39.5655
TPSA (Ų)
56.51
H-Bond Donors
0
H-Bond Acceptors
4
Ring Count
1