(E)-4-(2-HYDROXYPHENYLTHIO)BUT-1-ENYLPHOSPHONIC ACID


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	GHNIEXOPSISMGX-XVNBXDOJSA-N
Smiles	Oc1ccccc1SCC\C=C\P(=O)(O)O
InChI	InChI=1S/C10H13O4PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-3,5-7,11H,4,8H2,(H2,12,13,14)/b7-3+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H13O4PS
Molecular Weight	260.25
AlogP	1.62
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	112.87
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	16.0

Assay Description	Organism	Bioactivity
Herbicidal activity against Arabidopsis thaliana seedlings assessed as chlorosis at 8 to 1000 uM	Arabidopsis thaliana	None
Herbicidal activity against Arabidopsis thaliana seedlings assessed as injury at 8 to 1000 uM	Arabidopsis thaliana	None
Herbicidal activity against Arabidopsis thaliana seedlings assessed as injury at 8 to 1000 uM in presence of tryptophan	Arabidopsis thaliana	None
Herbicidal activity against Amaranthus viridis assessed as injury at 4 kg/ha applied as spray during postemergence measured after 2 weeks	Amaranthus viridis	80.0 %
Herbicidal activity against Chenopodium album assessed as injury at 4 kg/ha applied as spray during postemergence measured after 2 weeks	Chenopodium album	80.0 %
Inhibition of Salmonella enterica subsp. enterica serovar Typhimurium tryptophan synthase alpha subunit	Salmonella enterica subsp. enterica serovar Typhimurium	570.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL77996
PDB	HE1
PubChem	444721
SureChEMBL	SCHEMBL6510005

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).