4-HYDROXY-3-MESITYL-5,5-DIMETHYL-1-(METHYLTHIOMETHOXY)-1H-PYRROL-2(5H)-ONE


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	MNHBTWDZIFLZEG-UHFFFAOYSA-N
Smiles	CSCON1C(=O)C(=C(O)C1(C)C)c2c(C)cc(C)cc2C
InChI	InChI=1S/C17H23NO3S/c1-10-7-11(2)13(12(3)8-10)14-15(19)17(4,5)18(16(14)20)21-9-22-6/h7-8,19H,9H2,1-6H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H23NO3S
Molecular Weight	321.43
AlogP	3.37
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	75.07
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	22.0

Assay Description	Organism	Bioactivity
Phytotoxicity against Cucumis sativus (cucumber) exposed to compound spraying at 50 pm measured 7 days post compound treatment by post-emergence glasshouse test	Cucumis sativus	0.0 %
Phytotoxicity against Oryza sativa exposed to compound spraying at 100 pm measured 7 days post compound treatment by post-emergence glasshouse test	Oryza sativa	90.0 %
Insecticidal activity against Myzus persicae (green peach aphid) infested Brassica campestris stems followed by leaf exposure to test compound spraying assessed as insect mortality at 1 ppm measured 5 days post compound treatment by contact exposure test	Myzus persicae	0.0 %
Insecticidal activity against Myzus persicae (green peach aphid) infested Brassica campestris stems followed by leaf exposure to test compound spraying assessed as insect mortality at 10 ppm measured 5 days post compound treatment by contact exposure test	Myzus persicae	0.0 %
Insecticidal activity against Myzus persicae (green peach aphid) infested Brassica campestris stems followed by cut stem exposure to test compound assessed as insect mortality at 0.1 ppm measured 5 days post compound treatment by systemic exposure test	Myzus persicae	30.0 %
Insecticidal activity against Myzus persicae (green peach aphid) infested Brassica campestris stems followed by cut stem exposure to test compound assessed as insect mortality at 1 ppm measured 5 days post compound treatment by systemic exposure test	Myzus persicae	90.0 %
Insecticidal activity against Nilaparvata lugens (brown planthopper) third-instar larvae contacted with rice stems pre-exposed to compound assessed as insect mortality at 1 ppm measured 5 days post insect release by contact exposure test	Nilaparvata lugens	30.0 %
Insecticidal activity against Nilaparvata lugens (brown planthopper) third-instar larvae contacted with rice stems pre-exposed to compound assessed as insect mortality at 10 ppm measured 5 days post insect release by contact exposure test	Nilaparvata lugens	30.0 %
Insecticidal activity against Nilaparvata lugens (brown planthopper) third-instar larvae reared on rice seedlings assessed as insect mortality at 1 ppm measured 5 days post compound treatment by systemic exposure test	Nilaparvata lugens	30.0 %
Insecticidal activity against Nilaparvata lugens (brown planthopper) third-instar larvae reared on rice seedlings assessed as insect mortality at 10 ppm measured 5 days post compound treatment by systemic exposure test	Nilaparvata lugens	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2272034

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).