General Information of the Compound
Compound ID
CP0130371
Compound Name
(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoic acid
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Structure
Formula
C20H20O5
Molecular Weight
340.375
Canonical SMILES
COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(O)=O)cc1
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InChI
InChI=1S/C20H20O5/c1-23-16-8-5-14(6-9-16)4-7-15-12-17(24-2)13-19(25-3)18(15)10-11-20(21)22/h4-13H,1-3H3,(H,21,22)/b7-4+,11-10+
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InChIKey
SDMRJNBPRQDSQT-QPABKMLOSA-N
Physicochemical Property
logP
3.9806
Rotatable Bonds
7
Heavy Atom Count
25
Polar Areas
64.99
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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).

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PubChem ID
CID: 71652197
ChEMBL ID
CHEMBL2333741
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000014 RAW 264.7 Mus musculus (Mouse)  1
1
IC50 = 3010 nM
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