ALLYL HEXANOATE

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Search structure


UNII	3VH84A363D
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	RCSBILYQLVXLJG-UHFFFAOYSA-N
Smiles	CCCCCC(=O)OCC=C
InChI	InChI=1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C9H16O2
Molecular Weight	156.22
AlogP	2.67
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	7.0
Polar Surface Area	26.3
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	11.0

Assay Description	Organism	Bioactivity	Reference
Ovicidal activity against <24 hr-old Cydia pomonella (codling moth) eggs assessed as increase in duration of the development of eggs applied as 0.1 ul drop solution topically measured for 3 days	Cydia pomonella	None
Ovicidal activity against <24 hr-old Cydia pomonella (codling moth) eggs assessed as mortality at the stage of black head development at 10 mg/ml applied as 0.1 ul drop solution topically measured for 3 days (acetone Rvb = 94.4 +/-0.1%)	Cydia pomonella	18.9 %
Ovicidal activity against <24 hr-old Cydia pomonella (codling moth) eggs assessed as mortality at the stage of red ring development at 10 mg/ml applied as 0.1 ul drop solution topically measured for 3 days (acetone Rvb = 4.4 +/-0.22%)	Cydia pomonella	13.3 %
Ovicidal activity against <24 hr-old Cydia pomonella (codling moth) eggs assessed as mortality at the stage of white head development at 10 mg/ml applied as 0.1 ul drop solution topically measured for 3 days (acetone Rvb = 1.1 +/-0.44%)	Cydia pomonella	67.8 %
Ovicidal activity against <24 hr-old Cydia pomonella (codling moth) eggs assessed as mortality applied as 0.1 ul drop solution topically measured for 3 days	Cydia pomonella	2.13 mg/ml		Ovicidal activity against <24 hr-old Cydia pomonella (codling moth) eggs assessed as mortality applied as 0.1 ul drop solution topically measured for 3 days	Cydia pomonella	880.0 ug.mL-1
Ovicidal activity against <24 hr-old Cydia pomonella (codling moth) eggs assessed as corrected mortality at 0.1 mg/ml applied as 0.1 ul drop solution topically measured for 3 days	Cydia pomonella	8.4 %
Ovicidal activity against <24 hr-old Cydia pomonella (codling moth) eggs assessed as corrected mortality at 0.5 mg/ml applied as 0.1 ul drop solution topically measured for 3 days	Cydia pomonella	22.4 %
Ovicidal activity against <24 hr-old Cydia pomonella (codling moth) eggs assessed as corrected mortality at 1 mg/ml applied as 0.1 ul drop solution topically measured for 3 days	Cydia pomonella	51.2 %
Ovicidal activity against <24 hr-old Cydia pomonella (codling moth) eggs assessed as corrected mortality at 1.75 mg/ml applied as 0.1 ul drop solution topically measured for 3 days	Cydia pomonella	83.8 %
Ovicidal activity against <24 hr-old Cydia pomonella (codling moth) eggs assessed as corrected mortality at 2.5 mg/ml applied as 0.1 ul drop solution topically measured for 3 days	Cydia pomonella	95.8 %
Ovicidal activity against <24 hr-old Cydia pomonella (codling moth) eggs assessed as corrected mortality at 5 mg/ml applied as 0.1 ul drop solution topically measured for 3 days	Cydia pomonella	98.7 %
Ovicidal activity against <24 hr-old Cydia pomonella (codling moth) eggs assessed as corrected mortality at 7.5 mg/ml applied as 0.1 ul drop solution topically measured for 3 days	Cydia pomonella	100.0 %
Ovicidal activity against <24 hr-old Cydia pomonella (codling moth) eggs assessed as corrected mortality at 10 mg/ml applied as 0.1 ul drop solution topically measured for 3 days	Cydia pomonella	100.0 %
Repellent effect in Tribolium castaneum (red flour beetle) at 10 ug/cm'2 measured after 4 hr	Tribolium castaneum	None
Repellent effect in Acyrthosiphon pisum (pea aphid) at 0.1 ug/cm'2	Acyrthosiphon pisum	None
Insecticidal activity against Tribolium castaneum (red flour beetle) Herbst assessed as mortality treated topically at 0.24 mg/insect measured per insect after 24 hr	Tribolium castaneum	45.0 %
Insecticidal activity against Acyrthosiphon pisum (pea aphid) assessed as mortality treated topically at 30 ug/insect measured after 24 hr	Acyrthosiphon pisum	None
Insecticidal activity against Tribolium castaneum (red flour beetle) assessed as mortality treated topically measured per insect after 24 hr	Tribolium castaneum	0.3 mg		Insecticidal activity against Tribolium castaneum (red flour beetle) assessed as mortality treated topically measured per insect after 24 hr	Tribolium castaneum	0.2 mg
Insecticidal activity against Acyrthosiphon pisum (pea aphid) treated artificial diet with compound assessed as mortality at 0.1 mg/ml after 1 day	Acyrthosiphon pisum	None

Cross References

Resources	Reference
ChEMBL	CHEMBL2229585
FDA SRS	3VH84A363D
PubChem	31266
SureChEMBL	SCHEMBL21086
ZINC	ZINC01577275

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).