Molecular Details
DICL_CP_0324168
- 4-[(3,3-dimethyloxiran-2-yl)methoxy]furo[3,2-g]chromen-7-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0324168
PubChem CID
Molecular Formula
C16H14O5 Molecular Weight
286.283 g/mol
Synonyms/Alias
[Oxypeucedanin; 737-52-0; 4-[(3;3-dimethyloxiran-2-yl)methoxy]furo[3;2-g]chromen-7-one; (RS)-Oxypeucedanin; (R)-Oxypeucedanin; 5-Epoxyisopentenyloxypsoralene; AL8MV76MSB; 4-((3;3-Dimethyloxiran-2-yl)m...
InChI Key
QTAGQHZOLRFCBU-UHFFFAOYSA-N
InChI
InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2...
IUPAC Name
4-[(3,3-dimethyloxiran-2-yl)methoxy]furo[3,2-g]chromen-7-one
CAS Number
3173-02-2
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
35 38 0 0 0 0 0 0 0 0999 V2000
2.8536 0.3023 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2689 -0.3192 0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3623 -1.245...
Experimental Data
Activity Data
Target Ion Channel
Potassium voltage-gated channel subfamily A member 5
Uniprot Accession Number
Function
Inhibitor
Species
Mus musculus (Mouse)
IC50
IC50: 76 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 7.2
Holding Potential
−80 to 80 mV mV
Temperature
Not mention
Test Method
Patch-clamping
Test Species
HEK293 cell (Homo sapiens embryonic kidney 293 cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
21
Rotatable Bonds
3
logP
3.0954
Complexity
76.703
TPSA (Ų)
65.11
H-Bond Donors
0
H-Bond Acceptors
5
Ring Count
4