ETHEPHON

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Search structure


UNII	XU5R5VQ87S
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	UDPGUMQDCGORJQ-UHFFFAOYSA-N
Smiles	OP(=O)(O)CCCl
InChI	InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C2H6ClO3P
Molecular Weight	144.49
AlogP	0.08
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	67.34
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	7.0

Assay Description	Organism	Bioactivity	Reference
Induction of pterostilbene accumulation in Vitis vinifera cv. Cabernet Sauvignon foliar cuttings assessed per dry weight of plant at 0.5 g/L measured after 24 to 72 hr post dose by fluorimetry	Vitis vinifera	10.0 nmol/g
Induction of delta-viniferin accumulation in Vitis vinifera cv. Cabernet Sauvignon foliar cuttings assessed per dry weight of plant at 0.5 g/L measured after 72 hr post dose by fluorimetry	Vitis vinifera	6.0 nmol/g
Induction of delta-viniferin accumulation in Vitis vinifera cv. Cabernet Sauvignon foliar cuttings assessed per dry weight of plant at 0.5 g/L measured after 24 hr post dose by fluorimetry	Vitis vinifera	12.0 nmol/g
Induction of epsilon-viniferin accumulation in Vitis vinifera cv. Cabernet Sauvignon foliar cuttings assessed per dry weight of plant at 0.5 g/L measured after 24 hr post dose by fluorimetry	Vitis vinifera	58.0 nmol/g
Induction of trans-resveratrol accumulation in Vitis vinifera cv. Cabernet Sauvignon foliar cuttings assessed per dry weight of plant at 0.5 g/L measured after 24 to 72 hr post dose by fluorimetry	Vitis vinifera	133.0 nmol/g
Induction of trans-piceid accumulation in Vitis vinifera cv. Cabernet Sauvignon foliar cuttings assessed per dry weight of plant at 0.5 g/L measured after 72 hr post dose by fluorimetry	Vitis vinifera	312.0 nmol/g
Fungicidal activity against Erysiphe necator infected 72 hr compound pre-treated grapevine leaf disks assessed as reduction in fungal colonization measured 14 days post fungal inoculation	Erysiphe necator	64.0 %
Induction of trans-stilbenes in Vitis vinifera cv. Cabernet Sauvignon foliar cuttings at 0.5 g/L measured after 20 to 80 hr post dose by fluorimetry	Vitis vinifera	None
Fungicidal activity against Erysiphe necator infected 72 hr compound pre-treated grapevine foliar cuttings assessed as reduction in powdery mildew infection measured 14 days post fungal inoculation	Erysiphe necator	70.0 %
Increase in polygalacturonase-inhibiting protein gene expression in Vitis vinifera cv. Cabernet Sauvignon foliar cuttings at 0.5 g/L measured after 12 to 24 hr post dose by RTq-PCR method relative to untreated control	Vitis vinifera	22.0
Increase in beta-1,3- glucanase gene expression in Vitis vinifera cv. Cabernet Sauvignon foliar cuttings at 0.5 g/L measured after 12 to 24 hr post dose by RTq-PCR method relative to untreated control	Vitis vinifera	33.0
Increase in phenylalanine serine protease inhibitor gene expression in Vitis vinifera cv. Cabernet Sauvignon foliar cuttings at 0.5 g/L measured after 12 to 72 hr post dose by RTq-PCR method relative to untreated control	Vitis vinifera	9.0
Increase in phenylalanine acidic class IV chitinase gene expression in Vitis vinifera cv. Cabernet Sauvignon foliar cuttings at 0.5 g/L measured after 6 hr post dose by RTq-PCR method relative to untreated control	Vitis vinifera	11.0
Increase in phenylalanine stilbene synthase gene expression in Vitis vinifera cv. Cabernet Sauvignon foliar cuttings at 0.5 g/L measured after 6 hr post dose by RTq-PCR method relative to untreated control	Vitis vinifera	67.0
Increase in phenylalanine ammonia lyase gene expression in Vitis vinifera cv. Cabernet Sauvignon foliar cuttings at 0.5 g/L measured after 6 hr post dose by RTq-PCR method relative to untreated control	Vitis vinifera	10.0
Induction of disease resistance in Oryza sativa Nipponbare (rice) assessed as increase in momilactone level in press-injured leaves at 10 mM after 48 hr by HPLC-MS-MS analysis	Oryza sativa	None
Induction of disease resistance in Oryza sativa Nipponbare (rice) assessed as increase in sakuranetin level in press-injured leaves at 10 mM after 48 hr by HPLC-MS-MS analysis	Oryza sativa	None

Cross References

Resources	Reference
ChEMBL	CHEMBL1895474
FDA SRS	XU5R5VQ87S
PubChem	27982
SureChEMBL	SCHEMBL37574

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).