ID: ALA3215298

Max Phase: Phase

Molecular Formula: C95H142O28

Molecular Weight: 1732.15

Molecule Type: Unknown

Representations

Synonyms (11): Abamectin | Agri-mek | Avermectin b1 | Avomec | Bovitin | Doratect | Duomectin | Duotin | MK-0936 | MK-936 | NSC-758202
Synonyms from Alternative Forms(11):

Canonical SMILES:  CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2.CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C/C[C@@H]4C[C@@H](C[C@]5(C=C[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@]54O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O

Standard InChI:  InChI=1S/C48H72O14.C47H70O14/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/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3;11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/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

Standard InChI Key:  IBSREHMXUMOFBB-JFUDTMANSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 1732.15

Molecular Weight (Monoisotopic): 1730.9688

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Engel JC, Ang KK, Chen S, Arkin MR, McKerrow JH, Doyle PS..  (2010)  Image-based high-throughput drug screening targeting the intracellular stage of Trypanosoma cruzi, the agent of Chagas' disease.,  54  (8): [PMID:20547819] [10.1128/aac.01777-09]

2. PubChem BioAssay data set, 

3. Scott S. Auerbach, DrugMatrix¨ and ToxFX¨ Coordinator National Toxicology Program. DrugMatrix in vitro pharmacology data, 

4. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

5. Wang HY, Yang Y, Su JY, Shen JL, Gao CF, Zhu YC..  (2008)  Assessment of the impact of insecticides on Anagrus nilaparvatae (Pang et Wang) (Hymenoptera: Mymanidae), an egg parasitoid of the rice planthopper, Nilaparvata lugens (Hemiptera: Delphacidae),  27  (3): [10.1016/j.cropro.2007.08.004]

6. Ay R, Kara FE..  (2011)  Toxicity, inheritance of fenpyroximate resistance, and detoxification-enzyme levels in a laboratory-selected fenpyroximate-resistant strain of Tetranychus urticae Koch (Acari: Tetranychidae),  30  (6): [10.1016/j.cropro.2010.11.012]

7. Wang Y, Yu R, Zhao X, Chen L, Wu C, Cang T, Wang Q..  (2012)  Susceptibility of adult Trichogramma nubilale (Hymenoptera: Trichogrammatidae) to selected insecticides with different modes of action,  34  [10.1016/j.cropro.2011.12.007]

8. Macedo PEF, Maffia LA, Cota LV, Louren^|^ccedil;o V, Mizubuti ESG.  (2012)  Sensitivity of four isolates of Clonostachys rosea to pesticides used in the strawberry crop in Brazil,  37  (4): [10.1584/jpestics.D11-055]

9. Wang Z, Yao M, Wu Y..  (2009)  Cross-resistance, inheritance and biochemical mechanisms of imidacloprid resistance in B-biotype Bemisia tabaci.,  65  (11): [PMID:19562662] [10.1002/ps.1808]

10. Besard L, Mommaerts V, Vandeven J, Cuvelier X, Sterk G, Smagghe G..  (2010)  Compatibility of traditional and novel acaricides with bumblebees (Bombus terrestris): a first laboratory assessment of toxicity and sublethal effects.,  66  (7): [PMID:20309850] [10.1002/ps.1943]

11. Xie W, Wang S, Wu Q, Feng Y, Pan H, Jiao X, Zhou L, Yang X, Fu W, Teng H, Xu B, Zhang Y..  (2011)  Induction effects of host plants on insecticide susceptibility and detoxification enzymes of Bemisia tabaci (Hemiptera: Aleyrodidae).,  67  (1): [PMID:21162148] [10.1002/ps.2037]

12. Nyoni BN, Gorman K, Mzilahowa T, Williamson MS, Navajas M, Field LM, Bass C..  (2011)  Pyrethroid resistance in the tomato red spider mite, Tetranychus evansi, is associated with mutation of the para-type sodium channel.,  67  (8): [PMID:21432985] [10.1002/ps.2145]

13. Feng Y, Wu Q, Wang S, Chang X, Xie W, Xu B, Zhang Y..  (2010)  Cross-resistance study and biochemical mechanisms of thiamethoxam resistance in B-biotype Bemisia tabaci (Hemiptera: Aleyrodidae).,  66  (3): [PMID:19937914] [10.1002/ps.1877]

14. Baldessari M, Trona F, Angeli G, Ioriatti C..  (2010)  Effectiveness of five insecticides for the control of adults and young stages of Cacopsylla melanoneura (Förster) (Hemiptera: Psyllidae) in a semi-field trial.,  66  (3): [PMID:19937976] [10.1002/ps.1876]

15. Kwon HR, Choi GJ, Choi YH, Jang KS, Sung ND, Kang MS, Moon Y, Lee SK, Kim JC..  (2010)  Suppression of pine wilt disease by an antibacterial agent, oxolinic acid.,  66  (6): [PMID:20151406] [10.1002/ps.1920]

16. Bruck DJ, Bolda M, Tanigoshi L, Klick J, Kleiber J, DeFrancesco J, Gerdeman B, Spitler H..  (2011)  Laboratory and field comparisons of insecticides to reduce infestation of Drosophila suzukii in berry crops.,  67  (11): [PMID:21800409] [10.1002/ps.2242]

17. Sun J, Liang P, Gao X..  (2012)  Cross-resistance patterns and fitness in fufenozide-resistant diamondback moth, Plutella xylostella (Lepidoptera: Plutellidae).,  68  (2): [PMID:21858910] [10.1002/ps.2258]

18. Qiao K, Liu X, Wang H, Xia X, Ji X, Wang K..  (2012)  Effect of abamectin on root-knot nematodes and tomato yield.,  68  (6): [PMID:22395950] [10.1002/ps.2338]

19. Cutler P, Slater R, Edmunds AJ, Maienfisch P, Hall RG, Earley FG, Pitterna T, Pal S, Paul VL, Goodchild J, Blacker M, Hagmann L, Crossthwaite AJ..  (2013)  Investigating the mode of action of sulfoxaflor: a fourth-generation neonicotinoid.,  69  (5): [PMID:23112103] [10.1002/ps.3413]

20. Van Pottelberge S, Van Leeuwen T, Khajehali J, Tirry L..  (2009)  Genetic and biochemical analysis of a laboratory-selected spirodiclofen-resistant strain of Tetranychus urticae Koch (Acari: Tetranychidae).,  65  (4): [PMID:19170251] [10.1002/ps.1698]

21. PubChem BioAssay data set, 

22. PubChem BioAssay data set, 

23. DrugMatrix,  [10.6019/CHEMBL3885881]

24. Unpublished dataset, 

Source

Source(5):

• Scientific Literature
• PubChem BioAssays
• Clinical Candidates
• USP Dictionary of USAN and International Drug Names
• DrugMatrix