General Information of the Compound
Compound ID
CP0410468
Compound Name
(E)-1-(2-ethoxy-5-methoxyphenyl)-3-phenylprop-2-en-1-one
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Structure
Formula
C18H18O3
Molecular Weight
282.339
Canonical SMILES
CCOc1ccc(OC)cc1C(=O)\C=C\c1ccccc1
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InChI
InChI=1S/C18H18O3/c1-3-21-18-12-10-15(20-2)13-16(18)17(19)11-9-14-7-5-4-6-8-14/h4-13H,3H2,1-2H3/b11-9+
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InChIKey
SFQPEFCWRXHNFZ-PKNBQFBNSA-N
Physicochemical Property
logP
3.99
Rotatable Bonds
6
Heavy Atom Count
21
Polar Areas
35.53
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
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: 73349271
ChEMBL ID
CHEMBL2429956
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: PT01743, Polyunsaturated fatty acid 5-lipoxygenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000194 RBL-1 Rattus norvegicus (Rat)  1
1
IC50 = 27000 nM
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