(R,E)-N-(2-METHYLBUTYL)UNDECA-2-EN-8,10-DIYNAMIDE

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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	GVXYCOGZGQWTFZ-RDRICISKSA-N
Smiles	CC[C@@H](C)CNC(=O)\C=C\CCCCC#CC#C
InChI	InChI=1S/C16H23NO/c1-4-6-7-8-9-10-11-12-13-16(18)17-14-15(3)5-2/h1,12-13,15H,5,8-11,14H2,2-3H3,(H,17,18)/b13-12+/t15-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H23NO
Molecular Weight	245.36
AlogP	5.18
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	29.1
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	18.0

Assay Description	Organism	Bioactivity	Reference
Contact toxicity against adult Tetragonisca angustula assessed as mortality at contact LD80 for second-instar larvae of Tuta absoluta measured after 24 hr	Tetragonisca angustula	59.0 %
Contact toxicity against adult Solenopsis saevissima assessed as mortality at contact LD80 for second-instar larvae of Tuta absoluta measured after 24 hr	Solenopsis saevissima	55.0 %
Selectivity ratio of LD50 for adult Solenopsis saevissima to LD50 for second-instar larvae of Tuta absoluta	None	1.64
Selectivity ratio of LD50 for adult Tetragonisca angustula to LD50 for second-instar larvae of Tuta absoluta	None	1.35
Contact toxicity against adult Tetragonisca angustula assessed as mortality after 24 hr	Tetragonisca angustula	2.26 ug mg-1		Contact toxicity against adult Tetragonisca angustula assessed as mortality after 24 hr	Tetragonisca angustula	1.1 ug mg-1
Contact toxicity against adult Solenopsis saevissima assessed as mortality after 24 hr	Solenopsis saevissima	4.4 ug mg-1		Contact toxicity against adult Solenopsis saevissima assessed as mortality after 24 hr	Solenopsis saevissima	1.33 ug mg-1
Contact toxicity against second-instar larvae of Tuta absoluta assessed as mortality after 24 hr	Tuta absoluta	1.76 ug mg-1		Contact toxicity against second-instar larvae of Tuta absoluta assessed as mortality after 24 hr	Tuta absoluta	0.81 ug mg-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2287716
PubChem	76320176

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).