(2E)-1-(3-HYDROXYFURAN-2-YL)-3-(3-NITROPHENYL)PROP-2-EN-1-ONE

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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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

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

Assay Description	Organism	Bioactivity	Reference
Herbicidal activity against Dinebra chinensis assessed as inhibitory rate of seedling height at 7.5 g/hm'2 relative to control	Dinebra chinensis	1.4 %
Herbicidal activity against Dinebra chinensis assessed as inhibitory rate of fresh weight gain at 7.5 g/hm'2 relative to control	Dinebra chinensis	63.1 %
Herbicidal activity against Sorghum bicolor assessed as inhibitory rate of fresh weight gain at 7.5 g/hm'2 relative to control	Sorghum bicolor	None
Herbicidal activity against Sorghum bicolor assessed as inhibitory rate of seedling height at 7.5 g/hm'2 relative to control	Sorghum bicolor	None
Herbicidal activity against Triticum aestivum (wheat) assessed as inhibitory rate of fresh weight gain at 7.5 g/hm'2 relative to control	Triticum aestivum	52.5 %
Herbicidal activity against Triticum aestivum (wheat) assessed as inhibitory rate of seedling height at 7.5 g/hm'2 relative to control	Triticum aestivum	33.9 %
Herbicidal activity against Amaranthus tricolor assessed as inhibitory rate of fresh weight gain at 7.5 g/hm'2 relative to control	Amaranthus tricolor	74.8 %
Herbicidal activity against Amaranthus tricolor assessed as inhibitory rate of seedling height at 7.5 g/hm'2 relative to control	Amaranthus tricolor	25.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibitory rate of fresh weight gain at 7.5 g/hm'2 relative to control	Brassica rapa subsp. oleifera	85.9 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibitory rate of seedling height at 7.5 g/hm'2 relative to control	Brassica rapa subsp. oleifera	52.4 %
Herbicidal activity against Cucumis sativus (cucumber) assessed as inhibitory rate of fresh weight gain at 7.5 g/hm'2 relative to control	Cucumis sativus	40.6 %
Herbicidal activity against Cucumis sativus (cucumber) assessed as inhibitory rate of seedling height at 7.5 g/hm'2 relative to control	Cucumis sativus	46.8 %
Antifungal activity against Golovinomyces cichoracearum assessed as cucumber powdery mildew control measured after 1 day	Golovinomyces cichoracearum	10.0 %
Antifungal activity against Magnaporthe grisea assessed as rice blast control measured after 1 day	Magnaporthe grisea	None
Antifungal activity against Pseudoperonospora cubensis assessed as cucumber downy mildew control measured after 1 day	Pseudoperonospora cubensis	None
Antifungal activity against Botryotinia fuckeliana assessed as cucumber grey mould control measured after 1 day	Botryotinia fuckeliana	None

Cross References

Resources	Reference
ChEMBL	CHEMBL2286455
PubChem	46944656

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).