salinomycin (CED0004187)

Record Information
Version1.0
Creation Date2016-06-03 11:30:44 UTC
Update Date2026-05-14 19:10:25 UTC
Accession NumberCHEM043981
Identification
Common Namesalinomycin
ClassSmall Molecule
Description
Salinomycin is a compound with the chemical formula C42H70O11. Salinomycin belongs to the terpene glycosides, a subclass of prenol lipids within the organic compounds. With an average molecular weight of 751.01 g/mol, salinomycin is a heavy molecule. The substance is found in or released from five recorded sources, including healthcare, pharmaceuticals and veterinary products used as antibiotics, and food, food processing and cookware specifically for the preparation of wine or sparkling wine. It is also associated with electrical and electronic equipment, such as relays, antennas, and gas filled discharge tubes with solid cathode. Recorded exposure routes for salinomycin include oral and inhalation.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
ProcoxacinKegg
(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5S,7R,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-Ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.5^{7}.3^{5}]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoateGenerator
SalinomycinMeSH
Salinomycin monosodium saltMeSH
CoxistacMeSH
Chemical FormulaC42H70O11
Average Molecular Mass751.011 g/mol
Monoisotopic Mass750.492 g/mol
CAS Registry Number53003-10-4
IUPAC Name(2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(2S,5S,7R,9S,10S,12R,15R)-2-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-15-hydroxy-2,10,12-trimethyl-1,6,8-trioxadispiro[4.1.5⁷.3⁵]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoic acid
Traditional Namesalinomycin
SMILES[H][C@@](C)(C(=O)[C@]([H])(CC)[C@@]1([H])O[C@@]2(O[C@@]3(CC[C@](C)(O3)[C@@]3([H])CC[C@](O)(CC)[C@]([H])(C)O3)[C@]([H])(O)C=C2)[C@]([H])(C)C[C@]1([H])C)[C@@]([H])(O)[C@]([H])(C)[C@]1([H])O[C@]([H])(CC[C@]1([H])C)[C@@]([H])(CC)C(O)=O
InChI IdentifierInChI=1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-/m0/s1
InChI KeyKQXDHUJYNAXLNZ-XQSDOZFQSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentDiterpene glycosides
Alternative Parents
Substituents
  • Diterpene glycoside
  • Diterpenoid
  • Fatty alcohol
  • Ketal
  • Branched fatty acid
  • Heterocyclic fatty acid
  • Hydroxy fatty acid
  • Beta-hydroxy ketone
  • Fatty acyl
  • Pyran
  • Oxane
  • Tetrahydrofuran
  • Tertiary alcohol
  • Secondary alcohol
  • Ketone
  • Acetal
  • Organoheterocyclic compound
  • Ether
  • Oxacycle
  • Dialkyl ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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 Solubility0.003 g/LALOGPS
logP4.48ALOGPS
logP7.51ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)4.45ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area161.21 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity200.07 m³·mol⁻¹ChemAxon
Polarizability81.82 ųChemAxon
Number of Rings5ChemAxon
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 Spectrumsplash10-00lr-0126302900-afb183e60a0c9f23ebcfNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-003r-1549201300-9ad87904a8877586c324Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001u-5941402000-1035c89873188822d500Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-07c2-1062531900-110967c8178d863ca5f0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-003r-0190000100-fd8d25594ac6ac5c2081Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-02u3-9862511000-b9215efcb0f3efc4842eNot 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
306AntibioticsHealthcare, pharmaceuticals & veterinary productsNot Available
506AntennasElectrical & Electronic EquipmentNot Available
523Gas Filled Discharge Tubes With Solid CathodeElectrical & Electronic EquipmentNot Available
531RelaysElectrical & Electronic EquipmentNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Solute carrier organic anion transporter family member 1B1 structureClick to view 3D structureSolute carrier organic anion transporter family member 1B1Q9Y6L6HumansPredicted (SEA)1619.03
Nuclear receptor subfamily 1 group I member 2 structureClick to view 3D structureNuclear receptor subfamily 1 group I member 2O75469HumansPredicted (SEA)3961.82
Solute carrier organic anion transporter family member 1B3 structureClick to view 3D structureSolute carrier organic anion transporter family member 1B3Q9NPD5HumansPredicted (SEA)1131.54
V-type proton ATPase subunit S1 structureClick to view 3D structureV-type proton ATPase subunit S1Q15904HumansPredicted (SEA)2.17978
Click to view 3D structureAbscisic acid 8'-hydroxylase 3Q9FH76Arabidopsis thalianaPredicted (SEA)5.29375
Click to view 3D structureATP-dependent clpX-like chaperone, mitochondrialO76031HumansPredicted (SEA)49.2786
Click to view 3D structureShort transient receptor potential channel 4Q9QUQ5Mus musculusPredicted (SEA)6679.62
D(1A) dopamine receptor structureClick to view 3D structureD(1A) dopamine receptorP21728HumansPredicted (SEA)7399.41
Serine/threonine-protein phosphatase 2A activator structureClick to view 3D structureSerine/threonine-protein phosphatase 2A activatorQ15257HumansPredicted (SEA)25.8459
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)7712.76
Click to view 3D structureRyanodine receptor 2Q8WN72Canis lupus familiarisPredicted (SEA)28.4928
Click to view 3D structureRyanodine receptor 3A2AGL3Mus musculusPredicted (SEA)28.4928
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)7648.61
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)5937.48
Click to view 3D structureSerine-threonine protein phosphatase 2A regulatory subunitQ8AWE3Gallus gallusPredicted (SEA)167.532
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)7663.24
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)7668.46
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)7676.87
5-hydroxytryptamine receptor 6 structureClick to view 3D structure5-hydroxytryptamine receptor 6P50406HumansPredicted (SEA)7562.2
Alpha-2C adrenergic receptor structureClick to view 3D structureAlpha-2C adrenergic receptorP18825HumansPredicted (SEA)7548.73
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)7657.09
Alpha-2B adrenergic receptor structureClick to view 3D structureAlpha-2B adrenergic receptorP18089HumansPredicted (SEA)7534.56
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)7640.28
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)7509.57
Click to view 3D structure5-hydroxytryptamine receptor 1BP28564Rattus norvegicusPredicted (SEA)6779.5
Concentrations
Not Available
External Links
DrugBank IDDB11544
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDC00018019
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkSalinomycin
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID3085092
Kegg Compound IDC15690
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References