(9Z,12Z)-N-ISOPENTYLOCTADECA-9,12-DIENAMIDE


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	UBDYIDHYYIWNDR-MURFETPASA-N
Smiles	CCCCC\C=C/C\C=C/CCCCCCCC(=O)NCCC(C)C
InChI	InChI=1S/C23H43NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)24-21-20-22(2)3/h8-9,11-12,22H,4-7,10,13-21H2,1-3H3,(H,24,25)/b9-8-,12-11-

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C23H43NO
Molecular Weight	349.59
AlogP	7.57
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	17.0
Polar Surface Area	29.1
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	25.0

Assay Description	Organism	Bioactivity
Food deterrence activity against Empoasca fabae (potato leafhopper) assessed as deterring insect settling at 100 ug/cm2 through compound application to surface of sachet containing artificial diet measured at 15 min interval over next 350 min by two-choice bioassay	Empoasca fabae	None
Food deterrence activity against Empoasca fabae (potato leafhopper) assessed as deterring insect settling at 12.5 ug/cm2 through compound application to surface of sachet containing artificial diet measured at 15 min interval over next 350 min by two-choice bioassay	Empoasca fabae	None
Food deterrence activity against Empoasca fabae (potato leafhopper) assessed as deterring insect settling at 25 ug/cm2 through compound application to surface of sachet containing artificial diet measured at 15 min interval over next 350 min by two-choice bioassay	Empoasca fabae	None
Food deterrence activity against Empoasca fabae (potato leafhopper) assessed as deterring insect settling at 50 ug/cm2 through compound application to surface of sachet containing artificial diet measured at 15 min interval over next 350 min by two-choice bioassay	Empoasca fabae	None
Food deterrence activity against Empoasca fabae (potato leafhopper) assessed as deterring insect settling at 12.5 to 100 ug/cm2 through compound application to surface of sachet containing artificial diet measured at 15 min interval over next 350 min by two-choice bioassay	Empoasca fabae	None

Cross References

Resources	Reference
ChEMBL	CHEMBL2289446
PubChem	76323953

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).