Moxidectin (CED0005785)

Record Information
Version1.0
Creation Date2016-05-22 04:23:57 UTC
Update Date2026-05-14 19:09:36 UTC
SynCED IDCED0005785
Secondary Accession Numbers
  • CHEM017493
Identification
Common NameMoxidectin
ClassSmall Molecule
Description
Moxidectin belongs to the milbemycins, a subclass of macrolides and analogues within the organic compounds. With an average molecular weight of 639.83 g/mol, Moxidectin is a heavy molecule. It has the chemical formula C37H53NO8 and is categorized within the superclass of phenylpropanoids and polyketides. This compound is found in or released from two recorded sources: healthcare, pharmaceuticals, and veterinary products, specifically as anthelmintics and antibiotics. Recorded exposure routes for the substance include inhalation and oral administration. In terms of its biological activity, Moxidectin has one recorded protein target, acting as a binder of the glutamate-gated chloride channel (GluClX).
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
Milbemycin beta2MeSH
5-Hydroxymilbemycin beta7MeSH
MilbemectinMeSH
Milbemycin a4MeSH
MilbemycinMeSH
Milbemycin beta1MeSH
CydectinMeSH
Milbemycin alpha13MeSH
Milbemycin alpha6MeSH
Milbemycin DMeSH
MilbemycinsMeSH
Milbemycin alpha9MeSH
Milbemycin alpha14MeSH
Milbemycin alpha15MeSH
Milbemycin bMeSH
Milbemycin a3MeSH
Milbemycin alpha10MeSH
Milbemycin beta3MeSH
Milbemycin alpha4MeSH
Milbemycin alpha3MeSH
Milbemycin alpha2MeSH
Milbemycin beta12MeSH
Milbemycin alpha8MeSH
Milbemycin alpha5MeSH
Milbemycin alpha1MeSH
Milbemycin alpha7MeSH
Milbemycin alpha11MeSH
MoxidectinMeSH
Chemical FormulaC37H53NO8
Average Molecular Mass639.830 g/mol
Monoisotopic Mass639.377 g/mol
CAS Registry Number113507-06-5
IUPAC Name(1'R,2R,4Z,4'S,5S,6S,8'R,10'E,13'R,14'E,20'R,21'R,24'S)-21',24'-dihydroxy-4-(methoxyimino)-5,11',13',22'-tetramethyl-6-[(2E)-4-methylpent-2-en-2-yl]-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one
Traditional Name(1'R,2R,4Z,4'S,5S,6S,8'R,10'E,13'R,14'E,20'R,21'R,24'S)-21',24'-dihydroxy-4-(methoxyimino)-5,11',13',22'-tetramethyl-6-[(2E)-4-methylpent-2-en-2-yl]-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one
SMILES[H]\C(C(C)C)=C(\C)[C@@]1([H])O[C@]2(C\C(=N\OC)[C@]1([H])C)C[C@]1([H])C[C@@]([H])(C\C([H])=C(C)\C[C@@]([H])(C)\C([H])=C(/[H])\C(\[H])=C3/CO[C@]4([H])[C@]([H])(O)C(C)=C[C@@]([H])(C(=O)O1)[C@]34O)O2
InChI IdentifierInChI=1S/C37H53NO8/c1-21(2)14-25(6)33-26(7)31(38-42-8)19-36(46-33)18-29-17-28(45-36)13-12-23(4)15-22(3)10-9-11-27-20-43-34-32(39)24(5)16-30(35(40)44-29)37(27,34)41/h9-12,14,16,21-22,26,28-30,32-34,39,41H,13,15,17-20H2,1-8H3/b10-9+,23-12+,25-14+,27-11+,38-31-/t22-,26-,28+,29-,30-,32+,33+,34+,36-,37+/m0/s1
InChI KeyYZBLFMPOMVTDJY-CBYMMZEQSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as milbemycins. These are a group of macrolides with a structure containing a 16-membered lactone ring fused to a 1,7-dioxaspiroundecane ring system and to either a benzofuran (or hydrogenated derivative thereof). In some cases (e.G. Milbemycin E), the tetrahydrofuranyl ring is missing. Milbemycins can be o-glycosylated at C13 to form Avermectins. Milbemycins are produced by Streptomyces species.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassMacrolides and analogues
Sub ClassMilbemycins
Direct ParentMilbemycins
Alternative Parents
Substituents
  • Milbemycin
  • Ketal
  • Oxane
  • Tertiary alcohol
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Lactone
  • Oxime ether
  • Secondary alcohol
  • Acetal
  • Carboxylic acid derivative
  • Dialkyl ether
  • Ether
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Organoheterocyclic compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0052 g/LALOGPS
logP5.3ALOGPS
logP5.67ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)12.55ChemAxon
pKa (Strongest Basic)2.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area116.04 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity179.22 m³·mol⁻¹ChemAxon
Polarizability70.88 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-1500049000-ba03db68bcb9efcf2e0eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05is-3914022000-04966496827decd698daNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0w93-6921041000-c7894908aa4b8ff3d258Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00dr-1901013000-f6beb131a2806ac91616Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a70-3223869000-3b2b7b9284ea946972ddNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-024j-0519411000-6ba8184fcfa9d33850bfNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
681.0 Log mg/kg [380:1200]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementNot Available
CEDs000306Antibiotics?Antibiotics are synthetic or semi-synthetic compounds used to treat bacterial infections in humans and animals.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000386Anthelmintics?Anthelmintics are synthetic chemicals used to treat parasitic infections caused by helminths, including worms such as nematodes and cestodes.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000518Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.Electrical & Electronic EquipmentNot Available
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwareNot Available
CEDs000559Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.Household cleaning & consumer productsNot Available
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsNot Available
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementNot Available
CEDs000597Chemosterilants?Chemosterilants are synthetic chemicals designed to induce sterility in target pest populations, thereby controlling their reproduction and mitigating damage to crops.Agriculture & land managementNot Available
CEDs000598Fertiliser Distributors?Fertiliser distributors play a critical role in the supply of synthetic fertilizers, which are widely used to enhance soil fertility and crop yield.Agriculture & land managementNot Available
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementNot Available
CEDs000602Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.Agriculture & land managementNot Available
CEDs000603Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.Agriculture & land managementNot Available
CEDs000604Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.Agriculture & land managementNot Available
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementNot Available
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementNot Available
CEDs000607Rodenticides(1)?Rodenticides are synthetic chemicals specifically formulated to control rodent populations, serving as a crucial tool in managing pests that can damage crops and spread diseases.Agriculture & land managementNot Available
CEDs000608Rodenticides?Rodenticides are chemical substances specifically designed to control rodent populations by causing death through various mechanisms, including anticoagulation or neurotoxicity.Agriculture & land managementNot Available
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsNot Available
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsNot Available
CEDs000671Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.Aviation & AerospaceNot Available
CEDs000678Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.Agriculture & land managementNot Available
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementNot Available
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionNot Available
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingNot Available
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsNot Available
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsNot Available
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsNot Available
Pathways
2 pathwaysPathway Source: PathBank
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)
Prediction Confidence Score
0.229
Applicability Domain
0.412
Statistical Significance
0.252
Supporting Reference Compounds
391
E-value
1961.96
Peptidyl-prolyl cis-trans isomerase FKBP1A structureClick to view 3D structurePeptidyl-prolyl cis-trans isomerase FKBP1AP26883Mus musculusPredicted (SEA)
Prediction Confidence Score
0.222
Applicability Domain
0.222 Low confidence
Statistical Significance
2.40e-04
Supporting Reference Compounds
2
E-value
1.86838
V-type proton ATPase subunit S1 structureClick to view 3D structureV-type proton ATPase subunit S1Q15904HumansPredicted (SEA)
Prediction Confidence Score
0.218
Applicability Domain
0.233 Low confidence
Statistical Significance
5.00e-05
Supporting Reference Compounds
2
E-value
0.389246
Peptidyl-prolyl cis-trans isomerase FKBP1A structureClick to view 3D structurePeptidyl-prolyl cis-trans isomerase FKBP1AP62942HumansPredicted (SEA)
Prediction Confidence Score
0.211
Applicability Domain
0.222 Low confidence
Statistical Significance
0.0252
Supporting Reference Compounds
21
E-value
196.569
Bile salt export pump structureClick to view 3D structureBile salt export pumpO95342HumansPredicted (SEA)
Prediction Confidence Score
0.205
Applicability Domain
0.222 Low confidence
Statistical Significance
0.242
Supporting Reference Compounds
104
E-value
1883.95
Serine/threonine-protein kinase mTOR structureClick to view 3D structureSerine/threonine-protein kinase mTORP42345HumansPredicted (SEA)
Prediction Confidence Score
0.203
Applicability Domain
0.222 Low confidence
Statistical Significance
0.5853
Supporting Reference Compounds
403
E-value
4556.52
Click to view 3D structureFumarate reductaseF1KRD8Ascaris suumPredicted (SEA)
Prediction Confidence Score
0.195
Applicability Domain
0.195 Low confidence
Statistical Significance
6.00e-05
Supporting Reference Compounds
1
E-value
0.467095
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.191
Applicability Domain
0.222 Low confidence
Statistical Significance
0.9685
Supporting Reference Compounds
1538
E-value
7539.46
Solute carrier organic anion transporter family member 1B1 structureClick to view 3D structureSolute carrier organic anion transporter family member 1B1Q9Y6L6HumansPredicted (SEA)
Prediction Confidence Score
0.186
Applicability Domain
0.222 Low confidence
Statistical Significance
0.3268
Supporting Reference Compounds
82
E-value
2544.42
Click to view 3D structureV-type proton ATPase subunit CQ9U5N1Manduca sextaPredicted (SEA)
Prediction Confidence Score
0.183
Applicability Domain
0.183 Low confidence
Statistical Significance
4.00e-04
Supporting Reference Compounds
1
E-value
3.11397
Actin, alpha skeletal muscle structureClick to view 3D structureActin, alpha skeletal muscleP68135Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.176
Applicability Domain
0.176 Low confidence
Statistical Significance
1.10e-04
Supporting Reference Compounds
1
E-value
0.856341
D(1A) dopamine receptor structureClick to view 3D structureD(1A) dopamine receptorP21728HumansPredicted (SEA)
Prediction Confidence Score
0.175
Applicability Domain
0.412
Statistical Significance
0.8978
Supporting Reference Compounds
425
E-value
6989.3
Nuclear receptor subfamily 1 group I member 2 structureClick to view 3D structureNuclear receptor subfamily 1 group I member 2O75469HumansPredicted (SEA)
Prediction Confidence Score
0.174
Applicability Domain
0.222 Low confidence
Statistical Significance
0.7922
Supporting Reference Compounds
146
E-value
6166.98
Endoplasmin structureClick to view 3D structureEndoplasminP41148Canis lupus familiarisPredicted (SEA)
Prediction Confidence Score
0.173
Applicability Domain
0.187 Low confidence
Statistical Significance
0.0583
Supporting Reference Compounds
17
E-value
454.172
ATP-dependent translocase ABCB1 structureClick to view 3D structureATP-dependent translocase ABCB1P08183HumansPredicted (SEA)
Prediction Confidence Score
0.172
Applicability Domain
0.222 Low confidence
Statistical Significance
0.7936
Supporting Reference Compounds
139
E-value
6178.04
Platelet-derived growth factor receptor alpha structureClick to view 3D structurePlatelet-derived growth factor receptor alphaP16234HumansPredicted (SEA)
Prediction Confidence Score
0.171
Applicability Domain
0.181 Low confidence
Statistical Significance
0.9404
Supporting Reference Compounds
519
E-value
7321.17
Peptidyl-prolyl cis-trans isomerase FKBP5 structureClick to view 3D structurePeptidyl-prolyl cis-trans isomerase FKBP5Q13451HumansPredicted (SEA)
Prediction Confidence Score
0.17
Applicability Domain
0.222 Low confidence
Statistical Significance
0.1684
Supporting Reference Compounds
16
E-value
1311.21
Broad substrate specificity ATP-binding cassette transporter ABCG2 structureClick to view 3D structureBroad substrate specificity ATP-binding cassette transporter ABCG2Q9UNQ0HumansPredicted (SEA)
Prediction Confidence Score
0.169
Applicability Domain
0.222 Low confidence
Statistical Significance
0.7834
Supporting Reference Compounds
126
E-value
6098.55
Mitogen-activated protein kinase 1 structureClick to view 3D structureMitogen-activated protein kinase 1P28482HumansPredicted (SEA)
Prediction Confidence Score
0.167
Applicability Domain
0.181 Low confidence
Statistical Significance
0.9755
Supporting Reference Compounds
763
E-value
7593.88
Heat shock protein HSP 90-alpha structureClick to view 3D structureHeat shock protein HSP 90-alphaP07900HumansPredicted (SEA)
Prediction Confidence Score
0.166
Applicability Domain
0.187 Low confidence
Statistical Significance
0.7397
Supporting Reference Compounds
109
E-value
5758.51
Heat shock protein HSP 90-beta structureClick to view 3D structureHeat shock protein HSP 90-betaP08238HumansPredicted (SEA)
Prediction Confidence Score
0.166
Applicability Domain
0.187 Low confidence
Statistical Significance
0.3422
Supporting Reference Compounds
30
E-value
2663.92
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)
Prediction Confidence Score
0.166
Applicability Domain
0.181 Low confidence
Statistical Significance
0.9817
Supporting Reference Compounds
1660
E-value
7642.22
Mast/stem cell growth factor receptor Kit structureClick to view 3D structureMast/stem cell growth factor receptor KitP10721HumansPredicted (SEA)
Prediction Confidence Score
0.166
Applicability Domain
0.181 Low confidence
Statistical Significance
0.9664
Supporting Reference Compounds
905
E-value
7523.12
Click to view 3D structureMotilin receptorA5A4K8Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.166
Applicability Domain
0.197 Low confidence
Statistical Significance
3.80e-04
Supporting Reference Compounds
5
E-value
2.95827
Receptor tyrosine-protein kinase erbB-2 structureClick to view 3D structureReceptor tyrosine-protein kinase erbB-2P04626HumansPredicted (SEA)
Prediction Confidence Score
0.165
Applicability Domain
0.187 Low confidence
Statistical Significance
0.966
Supporting Reference Compounds
674
E-value
7520.16
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkMoxidectin
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID16760141
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available