General Information of the Compound
Compound ID
CP0569691
Compound Name
(E)-3-(4-hydroxy-3,5-dimethylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
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Structure
Formula
C23H20O2
Molecular Weight
328.411
Canonical SMILES
Cc1cc(\C=C\C(=O)c2ccc(cc2)-c2ccccc2)cc(C)c1O
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InChI
InChI=1S/C23H20O2/c1-16-14-18(15-17(2)23(16)25)8-13-22(24)21-11-9-20(10-12-21)19-6-4-3-5-7-19/h3-15,25H,1-2H3/b13-8+
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InChIKey
ISJXKTJIKQCAHE-MDWZMJQESA-N
Physicochemical Property
logP
5.57214
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
37.3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
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: 7946711
ChEMBL ID
CHEMBL4848015
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: PT03356, NACHT, LRR and PYD domains-containing protein 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000188 J774A1 Mus musculus (Mouse)  1
1
IC50 = 29400 nM
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