General Information of the Compound
Compound ID
CP0327826
Compound Name
(E)-1-(2,4-dihydroxyphenyl)-3-(2-methoxyphenyl)-2-propen-1-one (4)
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Structure
Formula
C16H14O4
Molecular Weight
270.284
Canonical SMILES
COc1ccccc1\C=C\C(=O)c1ccc(O)cc1O
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InChI
InChI=1S/C16H14O4/c1-20-16-5-3-2-4-11(16)6-9-14(18)13-8-7-12(17)10-15(13)19/h2-10,17,19H,1H3/b9-6+
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InChIKey
ODLVGCCGMXGMGZ-RMKNXTFCSA-N
CAS
108051-21-4
Physicochemical Property
logP
3.0025
Rotatable Bonds
4
Heavy Atom Count
20
Polar Areas
66.76
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
20

"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: 6161915
ChEMBL ID
CHEMBL575499
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: PT01286, Bile acid receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 4290 nM
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