Spinetoram
(right click,save link as to download,it is a temp file,please download as soon as possible, you can also use CTRL+S to save the whole html page)
Basic Info
Common Name | Spinetoram(F05775) |
2D Structure | |
FRCD ID | F05775 |
CAS Number | |
PubChem CID | 53297414 |
Formula | C42H69NO10 |
IUPAC Name | None |
InChI Key | GOENIMGKWNZVDA-OAMCMWGQSA-N |
InChI | InChI=1S/C42H69NO10/c1-10-27-13-12-14-35(53-37-18-17-34(43(6)7)24(4)49-37)23(3)38(45)33-21-31-29(32(33)22-36(44)51-27)16-15-26-19-28(20-30(26)31)52-42-41(47-9)40(48-11-2)39(46-8)25(5)50-42/h21,23-32,34-35,37,39-42H,10-20,22H2,1-9H3/t23-,24-,25+,26-,27+,28?,29-,30-,31-,32?,34+,35+,37+,39+,40-,41-,42+/m1/s1 |
Canonical SMILES | CCC1CCCC(C(C(=O)C2=CC3C(C2CC(=O)O1)CCC4C3CC(C4)OC5C(C(C(C(O5)C)OC)OCC)OC)C)OC6CCC(C(O6)C)N(C)C |
Isomeric SMILES | CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@@H]3[C@H](C2CC(=O)O1)CC[C@H]4[C@H]3CC(C4)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OCC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)C |
Synonyms | Pesticide7_Spinetoram_C42H69NO10_1H-as-Indaceno[3,2-d]oxacyclododecin-7,15-dione, 2-[(6-deoxy-3-O-ethyl-2,4-di-O-methyl-alpha-L-mannopyranosyl)oxy]-13-[[(2R,5S,6R)-5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]oxy]-9-ethyl-2,3,3a,4,5,5a,5b,6,9,10,11,12,13,14,16a,16b-hexadecahydro-14-methyl-, (3aR,5aR,9S,13S,14R,16aS,16bR)- Spinetoram CHEBI:82041 GOENIMGKWNZVDA-OAMCMWGQSA-N C18894 |
Classifies | Pesticide |
Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
Kingdom | Organic compounds |
Superclass | Organic oxygen compounds |
Class | Organooxygen compounds |
Subclass | Carbohydrates and carbohydrate conjugates |
Intermediate Tree Nodes | Aminosaccharides |
Direct Parent | Aminoglycosides |
Alternative Parents | |
Molecular Framework | Aliphatic heteropolycyclic compounds |
Substituents | Aminoglycoside core - Macrolide - Glycosyl compound - O-glycosyl compound - Monosaccharide - Oxane - Amino acid or derivatives - Carboxylic acid ester - Ketone - Lactone - Tertiary amine - Tertiary aliphatic amine - Monocarboxylic acid or derivatives - Acetal - Ether - Dialkyl ether - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Organic oxide - Amine - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Aliphatic heteropolycyclic compound |
Description | This compound belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. |
Properties
Property Name | Property Value |
---|---|
Molecular Weight | 748.011 |
Hydrogen Bond Donor Count | 0 |
Hydrogen Bond Acceptor Count | 11 |
Rotatable Bond Count | 10 |
Complexity | 1260 |
Monoisotopic Mass | 747.492 |
Exact Mass | 747.492 |
XLogP | 5.9 |
Formal Charge | 0 |
Heavy Atom Count | 53 |
Defined Atom Stereocenter Count | 15 |
Undefined Atom Stereocenter Count | 2 |
Defined Bond Stereocenter Count | 0 |
Undefined Bond Stereocenter Count | 0 |
Isotope Atom Count | 0 |
Covalently-Bonded Unit Count | 1 |
ADMET
Model | Result | Probability |
---|---|---|
Absorption | ||
Blood-Brain Barrier | BBB- | 0.5186 |
Human Intestinal Absorption | HIA+ | 0.9701 |
Caco-2 Permeability | Caco2+ | 0.5246 |
P-glycoprotein Substrate | Substrate | 0.6873 |
P-glycoprotein Inhibitor | Inhibitor | 0.9735 |
Inhibitor | 0.8330 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.6349 |
Distribution | ||
Subcellular localization | Mitochondria | 0.6527 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.8678 |
CYP450 2D6 Substrate | Non-substrate | 0.8377 |
CYP450 3A4 Substrate | Substrate | 0.7856 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.7539 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.8874 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.8355 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.8641 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.5185 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7026 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8126 |
Non-inhibitor | 0.7438 | |
AMES Toxicity | Non AMES toxic | 0.6367 |
Carcinogens | Non-carcinogens | 0.9221 |
Fish Toxicity | High FHMT | 0.9638 |
Tetrahymena Pyriformis Toxicity | High TPT | 0.9608 |
Honey Bee Toxicity | High HBT | 0.6482 |
Biodegradation | Not ready biodegradable | 0.9165 |
Acute Oral Toxicity | III | 0.6599 |
Carcinogenicity (Three-class) | Non-required | 0.4906 |
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -3.3261 | LogS |
Caco-2 Permeability | 0.8057 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 2.7021 | LD50, mol/kg |
Fish Toxicity | 0.5662 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | 0.5266 | pIGC50, ug/L |
MRLs
Food | Product Code | Country | MRLs | Application Date | Notes |
---|---|---|---|---|---|
Liver | 1016030 | European Union | 0.01* | 20/10/2017 | |
Mosses and lichens (Icelandic mosses, Other mosses and lichens,) | 0280990 | European Union | 0.05* | 20/10/2017 | |
Kidney | 1016040 | European Union | 0.01* | 20/10/2017 | |
Sugar canes (Agave leaves, Sweet sorghum canes,) | 0900020 | European Union | 0.05* | 20/10/2017 | |
Purslanes (Agretti, Glassworts/samphires, Rock samphires, Sea asters, Sea lavenders, Winter purslanes/miner's lettuces, Karkallas/Hottentot figs/Iceplant leaves,) | 0252020 | European Union | 1.5 | 20/10/2017 | |
Chards/beet leaves (Beetroot leaves, Swiss chards,) | 0252030 | European Union | 1.5 | 20/10/2017 | |
Others (2) | 0252990 | European Union | 1.5 | 20/10/2017 | |
(c) grape leaves and similar species (Climbing wattle/acacia shoots, Malabar nightshades,) | 0253000 | European Union | 0.05* | 20/10/2017 | |
(d) watercresses (Morning glory/Chinese convolvolus/water convolvolus/kangkung, Water clovers, Water mimosas,) | 0254000 | European Union | 0.05* | 20/10/2017 | |
(e) witloofs/Belgian endives (Dandelion leaves (forced),) | 0255000 | European Union | 0.05* | 20/10/2017 | |
(f) herbs and edible flowers | 0256000 | European Union | 4 | 20/10/2017 | |
Chervil | 0256010 | European Union | 4 | 20/10/2017 | |
Chives (Chinese chives/oriental garlic/garlic chives, Ramson/wild garlic/bear's garlic,) | 0256020 | European Union | 4 | 20/10/2017 | |
Celery leaves (Angelica (leaves and stems), Burnet, Caraway leaves, Coriander leaves, Culantro/false coriander leaves, Dill leaves, Fennel leaves, Fenugreek leaves, Herb of grace/rue, Lovage leaves... | 0256030 | European Union | 4 | 20/10/2017 | |
Parsley (Root parsley leaves,) | 0256040 | European Union | 4 | 20/10/2017 | |
Sage (Borage, Curry herb, Greek sage, Jamé's sage/Mexican sage, Other species and hybrids of genus Salvia, not elsewhere mentioned,) | 0256050 | European Union | 4 | 20/10/2017 | |
Rosemary (Santolina/green lavander cotton, Green santolina,) | 0256060 | European Union | 4 | 20/10/2017 | |
Thyme (Creeping thyme, Cretan oregano/Turkish oregano, Lemon savory, Lemon thyme/citrus thyme, Marjoram, Mastic thyme, Oregano, Summer savory, Syrian oregano/bible hyssop/za'atar, Winter savory,) | 0256070 | European Union | 4 | 20/10/2017 | |
Laurel/bay leaves (Curry leaves, Kaffir lime leaves, Siamese cassia, Wild betel leaves, Pandan leaves,) | 0256090 | European Union | 4 | 20/10/2017 | |
Tarragon (Aztec sweet herb, Epazote/Mexican tea/wormseed, Hyssop, Lemongrass, Mexican oregano, Nettle, Other species of the genus Urtica, not elsewhere mentioned, Russian tarragon, Stevia,) | 0256100 | European Union | 4 | 20/10/2017 |
References
Title | Journal | Date | Pubmed ID |
---|---|---|---|
Effect of new and old pesticides on Orius armatus (Gross) - an Australian predator of western flower thrips, Frankliniella occidentalis (Pergande). | Pest Manag Sci | 2014 Mar | 23616278 |
Laboratory-based toxicological assessments of new insecticides on mortality and fecundity of Neoseiulus fallacis (Acari: Phytoseiidae). | J Econ Entomol | 2012 Jun | 22812123 |
Development of a rapid resistance monitoring bioassay for codling moth larvae. | Pest Manag Sci | 2012 Jun | 22262512 |
A laboratory assessment of the toxic attributes of six 'reduced risk insecticides' on Galendromus occidentalis (Acari: Phytoseiidae). | Chemosphere | 2011 Jun | 21458842 |