IVERMECTIN

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Search structure


Synonyms	Abamectin Endecto Enzec Enzek MK-0936 Parafoil Vertimil Zectin
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	SPBDXSGPUHCETR-JFUDTMANSA-N
Smiles	CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)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](O)[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.CO[C@H]8C[C@H](O[C@H]9[C@H](C)O[C@H](C[C@@H]9OC)O[C@H]%10[C@@H](C)\C=C\C=C\%11/CO[C@@H]%12[C@H](O)C(=C[C@@H](C(=O)O[C@H]%13C[C@@H](C\C=C\%10/C)O[C@@]%14(CC[C@H](C)[C@H](O%14)C(C)C)C%13)[C@]%11%12O)C)O[C@@H](C)[C@@H]8O
InChI	InChI=1S/C48H74O14.C47H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38;1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3;11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/b13-12+,27-15+,32-14+;12-11+,26-14+,31-13+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+;25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m00/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C95H146O28
Molecular Weight	1736.16
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	Reference
Insecticidal activity against Aphis fabae (black bean aphid) infested soybean tender shoots at 0.0625 mg/L measured 48 hr post compound dose by modified FAO dip method	Aphis fabae	53.6 %
Insecticidal activity against Aphis fabae (black bean aphid) infested soybean tender shoots at 0.125 mg/L measured 48 hr post compound dose by modified FAO dip method	Aphis fabae	66.3 %
Insecticidal activity against Aphis fabae (black bean aphid) infested soybean tender shoots at 0.25 mg/L measured 48 hr post compound dose by modified FAO dip method	Aphis fabae	74.1 %
Insecticidal activity against Aphis fabae (black bean aphid) infested soybean tender shoots at 0.5 mg/L measured 48 hr post compound dose by modified FAO dip method	Aphis fabae	89.1 %
Insecticidal activity against Aphis fabae (black bean aphid) infested soybean tender shoots at 1 mg/L measured 48 hr post compound dose by modified FAO dip method	Aphis fabae	93.5 %
Insecticidal activity against Aphis fabae (black bean aphid) infested soybean tender shoots at 2 mg/L measured 48 hr post compound dose by modified FAO dip method	Aphis fabae	100.0 %
Insecticidal activity against fourth-instar larvae of Mythimna separata (Oriental armyworm) reared on compound pre-treated corn leaves assessed as insect mortality at 0.03125 mg/L measured 2 days post compound dose	Mythimna separata	0.0 %
Insecticidal activity against fourth-instar larvae of Mythimna separata (Oriental armyworm) reared on compound pre-treated corn leaves assessed as insect mortality at 0.0625 mg/L measured 2 days post compound dose	Mythimna separata	6.4 %
Insecticidal activity against fourth-instar larvae of Mythimna separata (Oriental armyworm) reared on compound pre-treated corn leaves assessed as insect mortality at 0.125 mg/L measured 2 days post compound dose	Mythimna separata	29.1 %
Insecticidal activity against Mythimna separata (Oriental armyworm) fourth-instar larvae reared compound pre-treated corn leaves assessed as insect mortality at 0.25 mg/L measured 2 days post compound dose	Mythimna separata	66.7 %
Insecticidal activity against Mythimna separata (Oriental armyworm) fourth-instar larvae reared compound pre-treated corn leaves assessed as insect mortality at 0.5 mg/L measured 2 days post compound dose	Mythimna separata	90.9 %
Insecticidal activity against Mythimna separata (Oriental armyworm) fourth-instar larvae reared compound pre-treated corn leaves assessed as insect mortality at 1 mg/L measured 2 days post compound dose	Mythimna separata	100.0 %
Insecticidal activity against Tetranychus cinnabarinus (carmine spider mite) fourth-instar larvae assessed as larvicidal activity at 0.006 mg/L after 48 hr	Tetranychus cinnabarinus	57.9 %
Insecticidal activity against Mythimna separata (Oriental armyworm) fourth-instar larvae reared compound pre-treated corn leaves assessed as insect mortality measured 2 days post compound dose	Mythimna separata	0.19 ug.mL-1
Insecticidal activity against Aphis fabae (black bean aphid infested soybean tender shoots measured 48 hr post compound dose by modified FAO dip method	Aphis fabae	0.646 mg/L		Insecticidal activity against Aphis fabae (black bean aphid infested soybean tender shoots measured 48 hr post compound dose by modified FAO dip method	Aphis fabae	0.06 ug.mL-1
Risk quotient, recommended field rate (g/ha) to LC50 for Trichogramma nubilale (mg/L)	Trichogramma nubilale	1.91
Contact toxicity against Trichogramma nubilale assessed as mortality after 24 hr by modified slight dry film method	Trichogramma nubilale	15.15 mgAi/L		Contact toxicity against Trichogramma nubilale assessed as mortality after 24 hr by modified slight dry film method	Trichogramma nubilale	2.36 mgAi/L

Cross References

Resources	Reference
ChEMBL	CHEMBL1200633
PubChem	9812710
SureChEMBL	SCHEMBL44294

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).