Tilmicosin (CED0006512)

Record Information
Version1.0
Creation Date2016-05-22 05:27:36 UTC
Update Date2026-05-14 19:09:56 UTC
Accession NumberCHEM018692
Identification
Common NameTilmicosin
ClassSmall Molecule
Description
Tilmicosin is an organic compound with the chemical formula C46H80N2O13. Tilmicosin belongs to the carbohydrates and carbohydrate conjugates, a subclass of organooxygen compounds within the organic compounds. With an average molecular weight of 869.15 g/mol, Tilmicosin is a heavy molecule. This compound is found in or released from three recorded sources: drinking water, antibiotics within healthcare, pharmaceuticals and veterinary products, and non-electric simulated smoking devices among household cleaning and consumer products. Recorded exposure routes for Tilmicosin include oral and inhalation.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
TMSKegg
MicotilKegg
20-deoxo-20-(3,5-Dimethylpiperidin-1-yl)desmycosinMeSH
MICOTIL 300MeSH
TilmicosinMeSH
Chemical FormulaC46H80N2O13
Average Molecular Mass869.147 g/mol
Monoisotopic Mass868.566 g/mol
CAS Registry Number108050-54-0
IUPAC Name(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-{[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-7-{2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl}-16-ethyl-4-hydroxy-15-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
Traditional Nametilmicosin
SMILES[H]\C1=C([H])/C(=O)[C@]([H])(C)C[C@]([H])(CCN2C[C@]([H])(C)C[C@]([H])(C)C2)[C@]([H])(O[C@]2([H])O[C@]([H])(C)[C@@]([H])(O)[C@]([H])(N(C)C)[C@@]2([H])O)[C@@]([H])(C)[C@]([H])(O)CC(=O)O[C@]([H])(CC)[C@@]([H])(CO[C@]2([H])O[C@]([H])(C)[C@@]([H])(O)[C@@]([H])(OC)[C@@]2([H])OC)C([H])=C1C
InChI IdentifierInChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/b15-14+,25-19+/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1
InChI KeyJTSDBFGMPLKDCD-XVFHVFLVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as imidazole ribonucleosides and ribonucleotides. These are organic compounds in which the C-1 of a ribosyl moiety is N-linked to an imidazole ring. Nucleotides have a phosphate group linked to the C5 carbon of the ribose (or deoxyribose) moiety. This class does not contain benzimidazole nucleosides and nucleotides.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassImidazole ribonucleosides and ribonucleotides
Sub ClassNot Available
Direct ParentImidazole ribonucleosides and ribonucleotides
Alternative Parents
Substituents
  • Imidazole ribonucleoside
  • Glycosyl compound
  • N-glycosyl compound
  • Pentose monosaccharide
  • Aminoimidazole
  • Monosaccharide
  • N-substituted imidazole
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Tetrahydrofuran
  • Secondary alcohol
  • Carboximidic acid
  • Carboximidic acid derivative
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Amine
  • Alcohol
  • Organic oxygen compound
  • Primary amine
  • Organonitrogen compound
  • Organooxygen compound
  • Primary alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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 Solubility0.048 g/LALOGPS
logP3.34ALOGPS
logP4.19ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)12.55ChemAxon
pKa (Strongest Basic)9.58ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area186.15 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity232.21 m³·mol⁻¹ChemAxon
Polarizability97.71 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fba-0000019060-d21c1064b8ba6ed37036Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00b9-2300059010-020a3eba45ae637944aeNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f9l-2804093100-3e1619aaeab9448f4664Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0700006090-0e7259b046188bb80cfaNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-002f-3700018900-018f4c82b8cdd0b6c302Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-8301129010-90139377b8c14f35f702Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity ValuesNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
115Drinking waterDrinking water & water supplyNot Available
306AntibioticsHealthcare, pharmaceuticals & veterinary productsNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
DIS3-like exonuclease 2 structureClick to view 3D structureDIS3-like exonuclease 2Q8IYB7HumansPredicted (SEA)0.544945
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)3453.08
Click to view 3D structureATP synthase subunit beta, mitochondrialP00830Saccharomyces cerevisiae S288cPredicted (SEA)0.622794
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)7188.21
Solute carrier organic anion transporter family member 1B1 structureClick to view 3D structureSolute carrier organic anion transporter family member 1B1Q9Y6L6HumansPredicted (SEA)1364.39
Gap junction alpha-1 protein structureClick to view 3D structureGap junction alpha-1 proteinP17302HumansPredicted (SEA)10.1982
Click to view 3D structureMotilin receptorA5A4K8Oryctolagus cuniculusPredicted (SEA)1.24559
Click to view 3D structureEndo-beta-N-acetylglucosaminidaseQ9ZB22Arthrobacter protophormiaePredicted (SEA)15.8034
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)7502.95
ATP-dependent translocase ABCB1 structureClick to view 3D structureATP-dependent translocase ABCB1P08183HumansPredicted (SEA)4472.05
Click to view 3D structureAlpha-amylaseQ7M328Sus scrofa domesticusPredicted (SEA)10.3539
Solute carrier organic anion transporter family member 1B3 structureClick to view 3D structureSolute carrier organic anion transporter family member 1B3Q9NPD5HumansPredicted (SEA)1476.57
Click to view 3D structureE-selectinP98105Rattus norvegicusPredicted (SEA)8.71911
Fibronectin structureClick to view 3D structureFibronectinP02751HumansPredicted (SEA)9.9647
Click to view 3D structureThreonyl-tRNA synthaseG3FIN0Phytophthora sojaePredicted (SEA)5.3716
Bile salt export pump structureClick to view 3D structureBile salt export pumpO95342HumansPredicted (SEA)5264.63
Bone morphogenetic protein 6 structureClick to view 3D structureBone morphogenetic protein 6P22004HumansPredicted (SEA)7.47353
Platelet factor 4 structureClick to view 3D structurePlatelet factor 4P02776HumansPredicted (SEA)7.47353
Gap junction beta-2 protein structureClick to view 3D structureGap junction beta-2 proteinP29033HumansPredicted (SEA)20.5522
Click to view 3D structureTrehalose-phosphataseA8NS89Brugia malayiPredicted (SEA)161.148
Click to view 3D structureEndoplasminP41148Canis lupus familiarisPredicted (SEA)438.914
Thymidylate synthase structureClick to view 3D structureThymidylate synthaseP00469Lactobacillus caseiPredicted (SEA)1153.96
Click to view 3D structureBirA bifunctional proteinP96884Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)Predicted (SEA)92.3292
Heat shock protein HSP 90-alpha structureClick to view 3D structureHeat shock protein HSP 90-alphaP07900HumansPredicted (SEA)5257.94
Heat shock protein HSP 90-beta structureClick to view 3D structureHeat shock protein HSP 90-betaP08238HumansPredicted (SEA)2106.76
Concentrations
StatusValueUnitSample LocationReference
External Links
DrugBank IDDB11471
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 LinkTilmicosin
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID5282521
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References