1-HEXEN-3-OL

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Search structure


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	BVOSSZSHBZQJOI-UHFFFAOYSA-N
Smiles	CCCC(O)C=C
InChI	InChI=1S/C6H12O/c1-3-5-6(7)4-2/h4,6-7H,2-3,5H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C6H12O
Molecular Weight	100.16
AlogP	1.62
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	20.23
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	7.0

Assay Description	Organism	Bioactivity	Reference
Induction of response in mated female Plutella xylostella (diamondback moth) assessed as landing moth level at 10 uL in presence of synthetic pheromone measured after 10 min by wind tunnel bioassays (Rvb hexane = 0%)	Plutella xylostella	20.0 %
Induction of response in mated female Plutella xylostella (diamondback moth) assessed as flying moth level at 10 uL in presence of synthetic pheromone measured after 10 min by wind tunnel bioassays (Rvb hexane = 5%)	Plutella xylostella	35.0 %
Induction of response in unmated female Plutella xylostella (diamondback moth) assessed as landing moth level at 10 uL in presence of synthetic pheromone measured after 10 min by wind tunnel bioassays (Rvb hexane = 0%)	Plutella xylostella	5.0 %
Induction of response in unmated female Plutella xylostella (diamondback moth) assessed as flying moth level at 10 uL in presence of synthetic pheromone measured after 10 min by wind tunnel bioassays (Rvb hexane = 5%)	Plutella xylostella	0.0 %
Induction of response in mated male Plutella xylostella (diamondback moth) assessed as landing moth level at 10 uL in presence of synthetic pheromone measured after 10 min by wind tunnel bioassays (Rvb hexane = 0%)	Plutella xylostella	10.0 %
Induction of response in mated male Plutella xylostella (diamondback moth) assessed as flying moth level at 10 uL in presence of synthetic pheromone measured after 10 min by wind tunnel bioassays (Rvb hexane = 0%)	Plutella xylostella	5.0 %
Induction of response in unmated male Plutella xylostella (diamondback moth) assessed as landing moth level at 10 uL in presence of synthetic pheromone measured after 10 min by wind tunnel bioassays (Rvb hexane = 0%)	Plutella xylostella	60.0 %
Induction of response in unmated male Plutella xylostella (diamondback moth) assessed as flying moth level at 10 uL in presence of synthetic pheromone measured after 10 min by wind tunnel bioassays (Rvb hexane = 5%)	Plutella xylostella	65.0 %
Induction of response in mated female Plutella xylostella (diamondback moth) assessed as landing moth level at 10 uL measured after 10 min by wind tunnel bioassays (Rvb hexane = 0%)	Plutella xylostella	20.0 %
Induction of response in mated female Plutella xylostella (diamondback moth) assessed as flying moth level at 10 uL measured after 10 min by wind tunnel bioassays (Rvb hexane = 5%)	Plutella xylostella	10.0 %
Induction of response in unmated female Plutella xylostella (diamondback moth) assessed as landing moth level at 10 uL measured after 10 min by wind tunnel bioassays (Rvb hexane = 0%)	Plutella xylostella	5.0 %
Induction of response in unmated female Plutella xylostella (diamondback moth) assessed as flying moth level at 10 uL measured after 10 min by wind tunnel bioassays (Rvb hexane = 5%)	Plutella xylostella	0.0 %
Induction of response in mated male Plutella xylostella (diamondback moth) assessed as landing moth level at 10 uL measured after 10 min by wind tunnel bioassays (Rvb hexane = 0%)	Plutella xylostella	5.0 %
Induction of response in mated male Plutella xylostella (diamondback moth) assessed as flying moth level at 10 uL measured after 10 min by wind tunnel bioassays (Rvb hexane = 0%)	Plutella xylostella	0.0 %
Induction of response in unmated male Plutella xylostella (diamondback moth) assessed as landing moth level at 10 uL measured after 10 min by wind tunnel bioassays (Rvb hexane = 0%)	Plutella xylostella	10.0 %
Induction of response in unmated male Plutella xylostella (diamondback moth) assessed as flying moth level at 10 uL measured after 10 min by wind tunnel bioassays (Rvb hexane = 5%)	Plutella xylostella	20.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2270634
PubChem	20928
SureChEMBL	SCHEMBL187270

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).