(E,Z)-1,1,1-TRIFLUOROICOSA-5,15-DIEN-2-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	ZGZRIICZPCUMBS-IYUNJCAYSA-N
Smiles	CCCC\C=C/CCCCCCCC\C=C\CCC(=O)C(F)(F)F
InChI	InChI=1S/C20H33F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(24)20(21,22)23/h5-6,15-16H,2-4,7-14,17-18H2,1H3/b6-5-,16-15+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H33F3O
Molecular Weight	346.47
AlogP	8.06
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	16.0
Polar Surface Area	17.07
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	24.0

Assay Description	Organism	Bioactivity
Effect on response of Zeuzera pyrina males to the calling female assessed as complete upwind fligts up to 10 ug by Wind tunnel assay	Zeuzera pyrina	55.0 %
Inhibition of electroantennogram response of Zeuzera pyrina males to sex pheromone at 1 ug/antenna topical application by electrophysiology	Zeuzera pyrina	80.0 %
Inhibition of electroantennogram response of Zeuzera pyrina males to sex pheromone at 0.1 ug/antenna topical application by electrophysiology	Zeuzera pyrina	None
Effect on response of Zeuzera pyrina males to the calling female assessed as male took off up to 10 ug by Wind tunnel assay	Zeuzera pyrina	95.0 %
Effect on response of Zeuzera pyrina males to the calling female assessed as flight towords source up to 10 ug by Wind tunnel assay	Zeuzera pyrina	62.0 %
Effect on response of Zeuzera pyrina males to the calling female assessed as contact to female up to 10 ug by Wind tunnel assay	Zeuzera pyrina	55.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2272090
PubChem	76326990

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).