13-AZA-1,15-CYCLOPENTADECANOLIDE FLUOROBORATE


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	ZVDDBGVDLFKJNH-UHFFFAOYSA-O
Smiles	F[B-](F)(F)F.O=C1CCCCCCCCCCC[NH2+]CCO1
InChI	InChI=1S/C14H27NO2.BF4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15-12-13-17-14;2-1(3,4)5/h15H,1-13H2;/q;-1/p+1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H28BF4NO2
Molecular Weight	329.18
AlogP	None
Hydrogen Bond Acceptor	None
Hydrogen Bond Donor	None
Number of Rotational Bond	None
Polar Surface Area	None
Molecular species	None
Aromatic Rings	None
Heavy Atoms	None

Assay Description	Organism	Bioactivity
Fungicidal activity against Rhizoctonia solani assessed as inhibition of intact mycelia respiration at 100 ug/mL by cell membrane permeability assay	Rhizoctonia solani	3.0 %
Fungicidal activity against Rhizoctonia solani assessed as inhibition of intact mycelia respiration at 10 ug/mL by cell membrane permeability assay	Rhizoctonia solani	1.67 %
Fungicidal activity against Rhizoctonia solani assessed as induction of electrolyte leakage from hyphae at 50 ug/mL by cell membrane permeability assay	Rhizoctonia solani	None
Fungicidal activity against Rhizoctonia solani assessed as disappearance of septal pore caps at 50 ug/mL by Transmission electron micrography	Rhizoctonia solani	None
Fungicidal activity against Rhizoctonia solani assessed as disorganized organelles and decreased in the hyphae cytoplasm at 50 ug/mL by Transmission electron micrography	Rhizoctonia solani	None
Fungicidal activity against Rhizoctonia solani assessed as thicker hyphae and abnormally thickened walls of the septa at 50 ug/mL by Transmission electron micrography	Rhizoctonia solani	None
Fungicidal activity against Rhizoctonia solani assessed as reduction in mycelia growth at 50 ug/mL	Rhizoctonia solani	None
Fungicidal activity against Rhizoctonia solani assessed as mycelia rough surface and formed irregular ramification or abnormal configuration at 50 ug/mL by scanning electron micrography	Rhizoctonia solani	None
Fungicidal activity against Alternaria kikuchiana Tanaka assessed as inhibition rate	Alternaria kikuchiana	85.7 %
Fungicidal activity against Sclerotinia sclerotiorum assessed as inhibition rate	Sclerotinia sclerotiorum	85.7 %
Fungicidal activity against Verticillium dahliae assessed as inhibition rate	Verticillium dahliae	86.9 %
Fungicidal activity against Colletotrichum orbiculare assessed as inhibition rate	Colletotrichum orbiculare	73.2 %
Fungicidal activity against Rhizoctonia solani assessed as inhibition rate	Rhizoctonia solani	96.0 %
Fungicidal activity against Passalora fulva Cooke Ciferri assessed as inhibition rate	Passalora fulva	89.3 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2228443
PubChem	76318696

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).