General Information of the Compound
Compound ID
CP0245886
Compound Name
3,5,7-Trimethoxy-2-(3,4,5-trimethoxy-phenyl)-chromen-4-one
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Structure
Formula
C21H22O8
Molecular Weight
402.399
Canonical SMILES
COc1cc(OC)c2c(c1)oc(-c1cc(OC)c(OC)c(OC)c1)c(OC)c2=O
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InChI
InChI=1S/C21H22O8/c1-23-12-9-13(24-2)17-14(10-12)29-19(21(28-6)18(17)22)11-7-15(25-3)20(27-5)16(8-11)26-4/h7-10H,1-6H3
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InChIKey
CMRBCUQYNLDSKE-UHFFFAOYSA-N
Physicochemical Property
logP
3.5116
Rotatable Bonds
7
Heavy Atom Count
29
Polar Areas
85.59
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Complexity
29

"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).

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PubChem ID
CID: 634113
SID: 15401856
ChEMBL ID
CHEMBL357089
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 = 16200 nM
   TI
   LI
   LO
   TS