(E)-1-(2,4-DIHYDROXYPHENYL)-3-P-TOLYLPROP-2-EN-1-ONE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key JPPHFYVLQWGUHT-RMKNXTFCSA-N
Smiles Cc1ccc(\C=C\C(=O)c2ccc(O)cc2O)cc1
InChI
InChI=1S/C16H14O3/c1-11-2-4-12(5-3-11)6-9-15(18)14-8-7-13(17)10-16(14)19/h2-10,17,19H,1H3/b9-6+

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14O3
Molecular Weight 254.28
AlogP 3.7
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 57.53
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 19.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 810 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- 810 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2148110
PubChem 10491149
SureChEMBL SCHEMBL13084333
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