General Information of the Compound
Compound ID
CP0462256
Compound Name
2,3-dimethoxy-2'-hydroxychalcone
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Synonyms
2'-HYDROXY-2,3-DIMETHOXYCHALCONE
2,3-dimethoxy-2'-hydroxychalcone
2-Propen-1-one, 3-(2,3-dimethoxyphenyl)-1-(2-hydroxyphenyl)-, (2E)-
3-(2,3-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
AC1NQ7LG
CTK1B1409
CTK4I5873
FT-0772376
MCULE-6103350400
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Structure
Formula
C17H16O4
Molecular Weight
284.311
Canonical SMILES
COc1cccc(\C=C\C(=O)c2ccccc2O)c1OC
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InChI
InChI=1S/C17H16O4/c1-20-16-9-5-6-12(17(16)21-2)10-11-15(19)13-7-3-4-8-14(13)18/h3-11,18H,1-2H3/b11-10+
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InChIKey
HKKXNGSRSNONCJ-ZHACJKMWSA-N
Physicochemical Property
logP
3.3055
Rotatable Bonds
5
Heavy Atom Count
21
Polar Areas
55.76
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
21

"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: 6296545
SID: 58090943
ChEMBL ID
CHEMBL492959
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: PT01062, Prostaglandin G/H synthase 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000014 RAW 264.7
 Cell Line Info 
Mus musculus (Mouse)  1
1
IC50 = 3800 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 2,3-dimethoxy-2'-hydroxychalcone )
Drug Name 2,3-dimethoxy-2'-hydroxychalcone
Target(s)
Prostaglandin G/H synthase 2 (COX-2)
 Target Info 
Inhibitor