SETHOXYDIM


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	CSPPKDPQLUUTND-NBVRZTHBSA-N
Smiles	CCC\C(=N/OCC)\C1=C(O)CC(CC(C)SCC)CC1=O
InChI	InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,19H,5-11H2,1-4H3/b18-14+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H29NO3S
Molecular Weight	327.48
AlogP	3.25
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	84.19
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	22.0

Assay Description	Organism	Bioactivity
Phytotoxicity in Vigna angularis (adzuki bean) assessed as crop yield at 1000 g ai/ha measured during post emergence applied as spray (Rvb = 2.05 t/ha)	Vigna angularis	1.95 tons/ha
Phytotoxicity in Vigna angularis (adzuki bean) assessed as crop yield at 500 g ai/ha measured during post emergence applied as spray (Rvb = 2.05 t/ha)	Vigna angularis	2.04 tons/ha
Phytotoxicity in Vigna angularis (adzuki bean) assessed as seed moisture content at 1000 g ai/ha after 42 days applied as spray (Rvb = 13.9%)	Vigna angularis	14.3 %
Phytotoxicity in Vigna angularis (adzuki bean) assessed as seed moisture content at 500 g ai/ha after 42 days applied as spray (Rvb = 13.9%)	Vigna angularis	14.1 %
Phytotoxicity in Vigna angularis (adzuki bean) assessed as shoot dry weight at 1000 g ai/ha measured per 1 m row after 42 days applied as spray (Rvb = 153 g)	Vigna angularis	142.0 g
Phytotoxicity in Vigna angularis (adzuki bean) assessed as shoot dry weight at 500 g ai/ha measured per 1 m row after 42 days applied as spray (Rvb = 153 g)	Vigna angularis	134.0 g
Phytotoxicity in Vigna angularis (adzuki bean) assessed as plant height at 1000 g ai/ha after 28 days applied as spray (RVB = 34 cm)	Vigna angularis	32.8 cm
Phytotoxicity in Vigna angularis (adzuki bean) assessed as plant height at 500 g ai/ha after 28 days applied as spray (RVB = 34 cm)	Vigna angularis	33.1 cm
Phytotoxicity in Vigna angularis (adzuki bean) assessed as visual injury at 1000 g ai/ha after 28 days applied as spray relative to untreated control	Vigna angularis	1.1 %
Phytotoxicity in Vigna angularis (adzuki bean) assessed as visual injury at 1000 g ai/ha after 14 days applied as spray relative to untreated control	Vigna angularis	3.6 %
Phytotoxicity in Vigna angularis (adzuki bean) assessed as visual injury at 1000 g ai/ha after 7 days applied as spray relative to untreated control	Vigna angularis	4.9 %
Phytotoxicity in Vigna angularis (adzuki bean) assessed as visual injury at 500 g ai/ha after 28 days applied as spray relative to untreated control	Vigna angularis	0.4 %
Phytotoxicity in Vigna angularis (adzuki bean) assessed as visual injury at 500 g ai/ha after 14 days applied as spray relative to untreated control	Vigna angularis	1.6 %
Phytotoxicity in Vigna angularis (adzuki bean) assessed as visual injury at 500 g ai/ha after 7 days applied as spray relative to untreated control	Vigna angularis	3.7 %

Cross References

Resources	Reference
ChEMBL	CHEMBL326563
SureChEMBL	SCHEMBL33669

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).