General Information of the Compound
Compound ID
CP0251130
Compound Name
2'-hydroxy-3,4,5-trimethoxychalcone
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Synonyms
(2E)-1-(2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
(E)-1-(2-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
142955-68-8
2''-hydroxy-3,4,5-trimethoxychalcone
2'-Hydroxy-3,4,5-methoxychalcone
2'-hydroxy-3,4,5-trimethoxychalcone
59817-22-0
AC1NWOUH
AKOS002181958
BDBM50257726
CHEMBL521653
Crotaoprostrin
HMS2268N22
LMPK12120198
MLS001049027
MolPort-000-450-785
NSC 331924
NSC-331924
NSC331924
SCHEMBL5423339
SMR000387055
SRSBUHVXNLHWHU-CMDGGOBGSA-N
STK888527
ZINC4042476
ZX-AT026929
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Structure
Formula
C18H18O5
Molecular Weight
314.337
Canonical SMILES
COc1cc(\C=C\C(=O)c2ccccc2O)cc(OC)c1OC
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InChI
InChI=1S/C18H18O5/c1-21-16-10-12(11-17(22-2)18(16)23-3)8-9-15(20)13-6-4-5-7-14(13)19/h4-11,19H,1-3H3/b9-8+
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InChIKey
SRSBUHVXNLHWHU-CMDGGOBGSA-N
CAS
59817-22-0
Physicochemical Property
logP
3.3141
Rotatable Bonds
6
Heavy Atom Count
23
Polar Areas
64.99
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
23

"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: 5709436
SID: 16617143
ChEMBL ID
CHEMBL521653
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: PT06109, Geminin
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480
 Cell Line Info 
Homo sapiens (Human)  1
1
Potency ~ 29092.9 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000156 HT-1080
 Cell Line Info 
Homo sapiens (Human)  1
1
Potency ~ 25929 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
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 = 6200 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 2'-hydroxy-3,4,5-trimethoxychalcone )
Drug Name 2'-hydroxy-3,4,5-trimethoxychalcone
Target(s)
Prostaglandin G/H synthase 2 (COX-2)
 Target Info 
Inhibitor