(E)-1-(6-HYDROXYBENZOFURAN-5-YL)-3-(4-HYDROXYPHENYL)PROP-2-EN-1-ONE

/static/temp/default.svg Search structure
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 FWDWJSXLMWMYRY-ZZXKWVIFSA-N
Smiles Oc1ccc(\C=C\C(=O)c2cc3ccoc3cc2O)cc1
InChI
InChI=1S/C17H12O4/c18-13-4-1-11(2-5-13)3-6-15(19)14-9-12-7-8-21-17(12)10-16(14)20/h1-10,18,20H/b6-3+

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H12O4
Molecular Weight 280.27
AlogP 3.52
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 70.67
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 21.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 8.77
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - - 8.77

Cross References

Resources Reference
ChEMBL CHEMBL2259853
PubChem 76333690
CONTENTS