Molecular Details
DICL_CP_0321310
- 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0321310
PubChem CID
Molecular Formula
C15H14O5 Molecular Weight
274.272 g/mol
Synonyms/Alias
[phloretin; 60-82-2; Dihydronaringenin; 3-(4-Hydroxyphenyl)-1-(2;4;6-trihydroxyphenyl)propan-1-one; Phloretol; 3-(4-Hydroxyphenyl)-1-(2;4;6-trihydroxyphenyl)-1-propa; 1-Propa; 3-(4-hydroxyphenyl)-1-(2...
InChI Key
VGEREEWJJVICBM-UHFFFAOYSA-N
InChI
InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20...
IUPAC Name
3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
CAS Number
480-18-2
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
34 35 0 0 0 0 0 0 0 0999 V2000
2.7329 -0.4039 -1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9464 0.1113 -1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9649 0.437...
Experimental Data
Activity Data
Target Ion Channel
Volume-regulated anion channel (VRAC)
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 26100 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
−60 to 60 mV mV
Temperature
23–26 °C
Test Method
Patch-clamping
Test Species
Intestine 407 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
4
logP
2.3245
Complexity
72.1947
TPSA (Ų)
97.99
H-Bond Donors
4
H-Bond Acceptors
5
Ring Count
2