EMAMECTIN BENZOATE


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	GCKZANITAMOIAR-HTNYPPKVSA-N
Smiles	CC[C@H](C)C1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(/C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@H](NC)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C\6/CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@]67O)C)O2)C=C[C@@H]1C.OC(=O)c8ccccc8
InChI	InChI=1S/C49H75NO13.C7H6O2/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39;8-7(9)6-4-2-1-3-5-6/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3;1-5H,(H,8,9)/b14-13+,28-16+,33-15+;/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44?,45-,46+,48+,49+;/m0./s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C56H81NO15
Molecular Weight	1008.24
AlogP	4.83
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	161.86
Molecular species	BASE
Aromatic Rings	0.0
Heavy Atoms	63.0

Assay Description	Organism	Bioactivity
Antifeedant activity against third-instar larval stage of Plutella xylostella (diamondback moth) infested compound-treated leaf assessed as reduction in feeding damage at 40 mg a.i/L after 48 hr by leaf disk assay relative to untreated control	Plutella xylostella	97.9 %
Antifeedant activity against third-instar larval stage of Plutella xylostella (diamondback moth) infested compound-treated leaf assessed as time required to stop feeding at 40 mg a.i/L after 48 hr by leaf disk assay (Rvb = > 2880 min)	Plutella xylostella	55.9 min
Antifeedant activity against third-instar larval stage of Trichoplusia ni (cabbage looper) infested compound-treated leaf assessed as reduction in feeding damage at 40 mg a.i/L after 48 hr by leaf disk assay relative to untreated control	Trichoplusia ni	95.7 %
Antifeedant activity against third-instar larval stage of Trichoplusia ni (cabbage looper) infested compound-treated leaf assessed as time required to stop feeding at 40 mg a.i/L after 48 hr by leaf disk assay (Rvb = > 2880 min)	Trichoplusia ni	91.9 min
Antifeedant activity against third-instar larval stage of Spodoptera exigua infested compound-treated leaf assessed as time required to stop feeding at 40 mg a.i/L after 48 hr by leaf disk assay (Rvb = > 2880 min)	Spodoptera exigua	139.0 min
Antifeedant activity against third-instar larval stage of Spodoptera exigua infested compound-treated leaf assessed as reduction in feeding damage at 40 mg a.i/L after 48 hr by leaf disk assay relative to untreated control	Spodoptera exigua	92.4 %
Antifeedant activity against third-instar larval stage of Helicoverpa zea (corn earworm) infested compound-treated leaf assessed as time required to stop feeding at 40 mg a.i/L after 48 hr by leaf disk assay (Rvb = > 2880 min)	Helicoverpa zea	151.8 min
Antifeedant activity against third-instar larval stage of Helicoverpa zea (corn earworm) infested compound-treated leaf assessed as reduction in feeding damage at 40 mg a.i/L after 48 hr by leaf disk assay relative to untreated control	Helicoverpa zea	93.9 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2289747
PubChem	76331191

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).