(2E)-1-(3-HYDROXYFURAN-2-YL)-3-(3-NITROPHENYL)PROP-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 PBFJZHXJCGDVBC-SNAWJCMRSA-N
Smiles Oc1ccoc1C(=O)\C=C\c2cccc(c2)[N+](=O)[O-]
InChI
InChI=1S/C13H9NO5/c15-11(13-12(16)6-7-19-13)5-4-9-2-1-3-10(8-9)14(17)18/h1-8,16H/b5-4+

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H9NO5
Molecular Weight 259.21
AlogP 2.75
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 96.26
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 19.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Amaranthus tricolor
- - - - 25-74.8
Brassica rapa subsp. oleifera
- - - - 52.4-85.9
Cucumis sativus
- - - - 40.6-46.8
Dinebra chinensis
- - - - 1.4-63.1
Triticum aestivum
- - - - 33.9-52.5

Cross References

Resources Reference
ChEMBL CHEMBL2286455
PubChem 46944656
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