General Information of the Compound
Compound ID
CP0299735
Compound Name
3,7-Diethoxy-5-hydroxy-2-phenyl-chromen-4-one
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Synonyms
3,7-Diethoxy-5-hydroxyflavone
MRS-1093
MRS1093
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Structure
Formula
C19H18O5
Molecular Weight
326.348
Canonical SMILES
CCOc1cc(O)c2c(c1)oc(-c1ccccc1)c(OCC)c2=O
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InChI
InChI=1S/C19H18O5/c1-3-22-13-10-14(20)16-15(11-13)24-18(12-8-6-5-7-9-12)19(17(16)21)23-4-2/h5-11,20H,3-4H2,1-2H3
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InChIKey
ZPEWNDIPSPULBP-UHFFFAOYSA-N
Physicochemical Property
logP
3.963
Rotatable Bonds
5
Heavy Atom Count
24
Polar Areas
68.9
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
24

"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: 10568125
SID: 15596059
ChEMBL ID
CHEMBL449090
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 = 748 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( MRS1093 )
Drug Name MRS1093
Target(s)
Adenosine A3 receptor (ADORA3)
Antagonist
Adenosine A1 receptor (ADORA1)
Antagonist
Adenosine A2b receptor (ADORA2B)
Antagonist