(E)-4-OXOHEXADEC-2-ENOIC ACID


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	SWMQZEIJDYTILH-BUHFOSPRSA-N
Smiles	CCCCCCCCCCCCC(=O)\C=C\C(=O)O
InChI	InChI=1S/C16H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-15(17)13-14-16(18)19/h13-14H,2-12H2,1H3,(H,18,19)/b14-13+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H28O3
Molecular Weight	268.39
AlogP	5.37
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	54.37
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	19.0

Assay Description	Organism	Bioactivity
Fungicidal activity against Colletotrichum coccodes CBS 369.75 assessed as one-day-old mycelial growth inhibition at 100 uM measured every 24 hr by multiwell plate assay	Colletotrichum coccodes	None
Fungicidal activity against Colletotrichum coccodes CBS 369.75 assessed as one-day-old mycelial growth inhibition at 1 uM measured every 24 hr by multiwell plate assay	Colletotrichum coccodes	1.5 %
Fungicidal activity against Colletotrichum coccodes CBS 369.75 assessed as one-day-old mycelial growth inhibition at 0.01 uM measured every 24 hr by multiwell plate assay	Colletotrichum coccodes	None
Antioomycete activity against Phytophthora infestans isolate 208m2 expressing GFP assessed as mature (3-weeks-old) mycelial growth inhibition at 1 to 100 uM applied as a drop solution measured after 24 hr by fluorescence stereomicroscopic analysis	Phytophthora infestans	None
Antioomycete activity against Phytophthora infestans isolate 208m2 expressing GFP assessed as one-day-old mycelial growth inhibition at 1 mM by plate reader analysis	Phytophthora infestans	None
Antioomycete activity against Phytophthora infestans isolate 208m2 assessed as lysis of zoospores at 100 uM after 24 hr by light microscopy	Phytophthora infestans	None
Antioomycete activity against Phytophthora infestans isolate 208m2 assessed as inhibition of zoospore germination at 3.7 uM after 24 hr by light microscopy	Phytophthora infestans	None
Antioomycete activity against Phytophthora infestans isolate 208m2 assessed as zoospore germtube length at 10 nM to 100 uM after 24 hr by light microscopy	Phytophthora infestans	None
Antioomycete activity against Phytophthora infestans isolate 208m2 assessed as zoospore germination at 1 uM after 24 hr by light microscopy	Phytophthora infestans	10.0 %
Antioomycete activity against Phytophthora infestans isolate 208m2 assessed as inhibition of zoospore germination at 100 nM after 24 hr by light microscopy	Phytophthora infestans	50.0 %
Antioomycete activity against Phytophthora infestans isolate 208m2 assessed as inhibition of zoospore germination at 10 nM after 24 hr by light microscopy	Phytophthora infestans	None

Cross References

Resources	Reference
ChEMBL	CHEMBL2230197
PubChem	11196453
SureChEMBL	SCHEMBL2707172

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).