Molecular Details
DICL_CP_0327839
- 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)chromen-4-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0327839
PubChem CID
Molecular Formula
C16H12O6 Molecular Weight
300.266 g/mol
Synonyms/Alias
[3-O-Methylorobol; 36190-95-1; CHEBI:70032; Orobol-3-methyl ether; 5;7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)chromen-4-one; 5;7;4-trihydroxy-3-methoxyisoflavone; 3-Methoxy-4;5;7-trihydroxyisoflavone;...
InChI Key
ZMFBGWWGXBNJAC-UHFFFAOYSA-N
InChI
InChI=1S/C16H12O6/c1-21-13-4-8(2-3-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3
IUPAC Name
5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CAS Number
22044-59-3
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
22 24 0 0 0 0 0 0 0 0999 V2000
-6.6156 -1.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1690 -1.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1022 -0...
Experimental Data
Activity Data
Target Ion Channel
Sodium channel protein type 9 subunit alpha
Uniprot Accession Number
Function
Inhibitor
Species
Rattus norvegicus (Rat)
IC50
IC50: 3460 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 7.3
Holding Potential
−80 mV mV
Temperature
Room Temperature
Test Method
Patch-clamping
Test Species
CHO cell (Chinese hamster ovary cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
22
Rotatable Bonds
2
logP
2.5854
Complexity
79.4664
TPSA (Ų)
100.13
H-Bond Donors
3
H-Bond Acceptors
6
Ring Count
3