(E)-HEX-2-EN-1-YL ACETATE


UNII	XDV436N45E
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	HRHOWZHRCRZVCU-AATRIKPKSA-N
Smiles	CCC\C=C\COC(=O)C
InChI	InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C8H14O2
Molecular Weight	142.2
AlogP	1.95
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	26.3
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	10.0

Assay Description	Organism	Bioactivity
Antifungal activity against Colletotrichum acutatum assessed as inhibition of microcyclic conidiation at 25 degC measured after 4 to 24 hr	Colletotrichum acutatum	337.84 uL/L
Antifungal activity against Colletotrichum acutatum assessed as inhibition of pore appressorial formation at 25 degC measured after 4 to 24 hr	Colletotrichum acutatum	135.13 uL/L
Antifungal activity against Colletotrichum acutatum assessed as inhibition of appressorium pigmentation at 25 degC measured after 4 to 24 hr	Colletotrichum acutatum	135.13 uL/L
Antifungal activity against Colletotrichum acutatum assessed as inhibition of appressorium formation at 25 degC measured after 4 to 24 hr	Colletotrichum acutatum	337.84 uL/L
Antifungal activity against Colletotrichum acutatum assessed as inhibition of germination at 25 degC measured after 4 to 24 hr	Colletotrichum acutatum	337.84 uL/L
Antifungal activity against Colletotrichum acutatum assessed as inhibition of mycelial growth at 25 degC measured after 8 days	Colletotrichum acutatum	221.62 uL/L	Antifungal activity against Colletotrichum acutatum assessed as inhibition of mycelial growth at 25 degC measured after 8 days	Colletotrichum acutatum	584.86 uL/L	Antifungal activity against Colletotrichum acutatum assessed as inhibition of mycelial growth at 25 degC measured after 8 days	Colletotrichum acutatum	651.35 uL/L

Cross References

Resources	Reference
ChEMBL	CHEMBL2251453
FDA SRS	XDV436N45E
PubChem	2733294
SureChEMBL	SCHEMBL112504
ZINC	ZINC02036101

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).