General Information of the Compound
Compound ID
CP0171259
Compound Name
3,5,7-Trimethoxy-2-(4-methoxy-phenyl)-chromen-4-one
    Show/Hide
Structure
Formula
C19H18O6
Molecular Weight
342.347
Canonical SMILES
COc1ccc(cc1)-c1oc2cc(OC)cc(OC)c2c(=O)c1OC
    Show/Hide
InChI
InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)18-19(24-4)17(20)16-14(23-3)9-13(22-2)10-15(16)25-18/h5-10H,1-4H3
    Show/Hide
InChIKey
YZWIIEJLESXODL-UHFFFAOYSA-N
Physicochemical Property
logP
3.4944
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
67.13
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
25

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 631095
SID: 123104783
ChEMBL ID
CHEMBL356036
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01279, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 3370 nM
   TI
   LI
   LO
   TS