REL-(1R,6R)-3-(4-(METHYLTHIO)-2-NITROBENZOYL)BICYCLO[4.1.0]HEPTANE-2,4-DIONE


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	CJWFQSUCJQZBMZ-NIHIGFJPSA-N
Smiles	CSc1ccc(C(=O)C2C(=O)C[C@H]3C[C@H]3C2=O)c(c1)[N+](=O)[O-]
InChI	InChI=1S/C15H13NO5S/c1-22-8-2-3-9(11(6-8)16(20)21)14(18)13-12(17)5-7-4-10(7)15(13)19/h2-3,6-7,10,13H,4-5H2,1H3/t7-,10-,13?/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H13NO5S
Molecular Weight	319.33
AlogP	2.02
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	122.33
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	22.0

Assay Description	Organism	Bioactivity
Phytotoxicity against Zea mays (maize) assessed as induction of plant damage applied through foliar spraying	Zea mays	125.0 gAi/ha
Herbicidal activity against Amaranthus retroflexus assessed as induction of plant damage applied through foliar spraying	Amaranthus retroflexus	31.0 gAi/ha
Herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as induction of plant damage applied through foliar spraying	Abutilon theophrasti	16.0 gAi/ha
Herbicidal activity against Setaria faberi (Giant Foxtail) assessed as induction of plant damage applied through foliar spraying	Setaria faberi	250.0 gAi/ha
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as induction of plant damage applied through foliar spraying	Digitaria sanguinalis	63.0 gAi/ha

Cross References

Resources	Reference
ChEMBL	CHEMBL2271114
PubChem	76334175

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).

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).