PENTANE-1,5-DI-(2-ETHYLHEXANOATE)


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	MIHJLQYRGDYEEJ-UHFFFAOYSA-N
Smiles	CCCC(CC)C(=O)OCCCCCOC(=O)C(CC)CCC
InChI	InChI=1S/C19H36O4/c1-5-12-16(7-3)18(20)22-14-10-9-11-15-23-19(21)17(8-4)13-6-2/h16-17H,5-15H2,1-4H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H36O4
Molecular Weight	328.49
AlogP	5.96
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	16.0
Polar Surface Area	52.6
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	23.0

Assay Description	Organism	Bioactivity
Antifeedant activity against third-instar larval stage of Helicoverpa armigera fed with artificial diet containing compound assessed as efficiency index of ingested food at 9.88 mg/ml after 3 days (Rvb = 52%)	Helicoverpa armigera	40.0 %
Antifeedant activity against third-instar larval stage of Helicoverpa armigera fed with artificial diet containing compound assessed as relative growth rate at 9.88 mg/ml after 3 days (Rvb = 0.97 +/- 0.13 mg/mg/day)	Helicoverpa armigera	0.72 mg/mg/day
Antifeedant activity against third-instar larval stage of Helicoverpa armigera fed with artificial diet containing compound assessed as relative consumption rate at 9.88 mg/ml after 3 days (Rvb = 1.88 +/- 0.14 mg/mg/day)	Helicoverpa armigera	1.8 mg/mg/day
Antifeedant activity against third-instar larval stage of Spodoptera litura fed with artificial diet containing compound assessed as efficiency index of ingested food at 8.25 mg/ml after 3 days (Rvb = 64.5%)	Spodoptera litura	46.0 %
Antifeedant activity against third-instar larval stage of Spodoptera litura fed with artificial diet containing compound assessed as relative growth rate at 8.25 mg/ml after 3 days (Rvb = 1.37 +/- 0.12 mg/mg/day)	Spodoptera litura	1.06 mg/mg/day
Antifeedant activity against third-instar larval stage of Spodoptera litura fed with artificial diet containing compound assessed as relative consumption rate at 8.25 mg/ml after 3 days (Rvb = 2.13 +/- 0.18 mg/mg/day)	Spodoptera litura	1.99 mg/mg/day
Insecticidal activity against second-instar larval stage of Helicoverpa armigera fed with artificial diet containing compound assessed as mortality after 7 days	Helicoverpa armigera	2000.0 ug.mL-1
Insecticidal activity against second-instar larval stage of Spodoptera litura fed with artificial diet containing compound assessed as mortality after 7 days	Spodoptera litura	2000.0 ug.mL-1
Insecticidal activity against second-instar larval stage of Helicoverpa armigera fed with artificial diet containing compound assessed as growth inhibition after 7 days	Helicoverpa armigera	None	Insecticidal activity against second-instar larval stage of Helicoverpa armigera fed with artificial diet containing compound assessed as growth inhibition after 7 days	Helicoverpa armigera	5560.0 ug.mL-1
Insecticidal activity against second-instar larval stage of Spodoptera litura fed with artificial diet containing compound assessed as growth inhibition after 7 days	Spodoptera litura	None	Insecticidal activity against second-instar larval stage of Spodoptera litura fed with artificial diet containing compound assessed as growth inhibition after 7 days	Spodoptera litura	7850.0 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2268562
PubChem	76312308

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).