tyrothricin (CED0007681)

Record Information
Version1.0
Creation Date2016-06-03 12:57:32 UTC
Update Date2026-04-14 19:26:20 UTC
SynCED IDCED0007681
Secondary Accession Numbers
  • CHEM045228
Identification
Common Nametyrothricin
ClassSmall Molecule
Description
Tyrothricin is a compound with the chemical formula C65H85N11O13. Tyrothricin belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 1,228 g/mol, tyrothricin is a heavy molecule. This substance is found in or released from four recorded sources. These include household cleaning and consumer products, specifically non electric simulated smoking devices, as well as healthcare, pharmaceuticals, and veterinary products such as antiinfectives, antibiotics, and throat preparations. Recorded exposure routes for tyrothricin include topical, oral, and buccal administration. In terms of biological activity, tyrothricin has two recorded protein targets, acting as an inhibitor of Beta-galactosidase (lacZ) and Acetylcholinesterase (ACHE).
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
3-[(3S,6R,8S,11S,13S,16S,19S,22S,25R,30AS)-19-(3-aminopropyl)-3,6,25-tribenzyl-1,4,10,14,17,20,23-heptahydroxy-8-[(C-hydroxycarbonimidoyl)methyl]-13-[(4-hydroxyphenyl)methyl]-22-(2-methylpropyl)-7,26-dioxo-16-(propan-2-yl)-3H,6H,7H,8H,11H,12H,13H,16H,19H,22H,25H,26H,28H,29H,30H,30ah-pyrrolo[2,1-F]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-11-yl]propanoateGenerator
MartricinMeSH
TyrothricinMeSH
HydrotricineMeSH
CodétricineMeSH
TyrodermMeSH
TyrosurMeSH
Chemical FormulaC65H85N11O13
Average Molecular Mass1228.459 g/mol
Monoisotopic Mass1227.633 g/mol
CAS Registry Number1404-88-2
IUPAC Name3-[(3S,6R,8S,11S,13S,16S,19S,22S,25R,30aS)-19-(3-aminopropyl)-3,6,25-tribenzyl-1,4,10,14,17,20,23-heptahydroxy-8-[(C-hydroxycarbonimidoyl)methyl]-13-[(4-hydroxyphenyl)methyl]-22-(2-methylpropyl)-7,26-dioxo-16-(propan-2-yl)-3H,6H,7H,8H,11H,12H,13H,16H,19H,22H,25H,26H,28H,29H,30H,30aH-pyrrolo[2,1-f]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-11-yl]propanoic acid
Traditional Name3-[(3S,6R,8S,11S,13S,16S,19S,22S,25R,30aS)-19-(3-aminopropyl)-3,6,25-tribenzyl-1,4,10,14,17,20,23-heptahydroxy-8-(C-hydroxycarbonimidoylmethyl)-13-[(4-hydroxyphenyl)methyl]-16-isopropyl-22-(2-methylpropyl)-7,26-dioxo-3H,6H,8H,11H,12H,13H,16H,19H,22H,25H,28H,29H,30H,30aH-pyrrolo[2,1-f]1,4,7,10,13,16,19,22,25-nonaazacyclooctacosan-11-yl]propanoic acid
SMILES[H][C@@]12CCCN1C(=O)[C@@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC(C)C)N=C(O)[C@]([H])(CCCN)N=C(O)[C@@]([H])(N=C(O)[C@]([H])(CC1=CC=C(O)C=C1)N[C@@]([H])(CCC(O)=O)C(O)=N[C@@]([H])(CC(O)=N)C(=O)[C@@]([H])(CC1=CC=CC=C1)N=C(O)[C@]([H])(CC1=CC=CC=C1)N=C2O)C(C)C
InChI IdentifierInChI=1S/C65H85N11O13/c1-38(2)32-49-60(84)74-52(36-42-20-12-7-13-21-42)65(89)76-31-15-23-53(76)63(87)73-51(34-41-18-10-6-11-19-41)61(85)70-47(33-40-16-8-5-9-17-40)57(81)48(37-54(67)78)71-59(83)46(28-29-55(79)80)68-50(35-43-24-26-44(77)27-25-43)62(86)75-56(39(3)4)64(88)69-45(22-14-30-66)58(82)72-49/h5-13,16-21,24-27,38-39,45-53,56,68,77H,14-15,22-23,28-37,66H2,1-4H3,(H2,67,78)(H,69,88)(H,70,85)(H,71,83)(H,72,82)(H,73,87)(H,74,84)(H,75,86)(H,79,80)/t45-,46-,47+,48-,49-,50-,51-,52+,53-,56-/m0/s1
InChI KeyNLJVXZFCYKWXLH-DXTIXLATSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Triterpenoid
  • Spirostane skeleton
  • 3-hydroxy-delta-5-steroid
  • 3-hydroxysteroid
  • Hydroxysteroid
  • 3-beta-hydroxy-delta-5-steroid
  • 3-beta-hydroxysteroid
  • 1-hydroxysteroid
  • Steroid
  • Delta-5-steroid
  • Ketal
  • Oxane
  • Tetrahydrofuran
  • Cyclic alcohol
  • Secondary alcohol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Organic oxygen compound
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • 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 Solubility0.015 g/LALOGPS
logP1.47ALOGPS
logP9.08ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)3.03ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area405.17 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity341.9 m³·mol⁻¹ChemAxon
Polarizability128.72 ųChemAxon
Number of Rings6ChemAxon
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 Spectrumsplash10-03dl-0590000000-ebab2286b043a466f969Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0296-0920000000-2407fafb7d454c0e020eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-5900000000-8efa9104d4bab50e3f6fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-056r-0290000000-615d10c4849f7ebf32bdNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4l-9770000000-cb3d2f7779914b000d53Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9100000000-de912216d15d61e45ee8Not AvailableView Spectrum
Toxicity Profile
Toxicity ValuesNot 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
CEDs000233Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.Personal care & cosmeticsNot Available
CEDs000306Antibiotics?Antibiotics are synthetic or semi-synthetic compounds used to treat bacterial infections in humans and animals.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000390Throat preparations?Throat preparations, which include lozenges, sprays, and syrups, are formulated to alleviate sore throat symptoms.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000395Antiinfectives?Anti-infectives are a class of synthetic chemicals designed to combat infections caused by bacteria, viruses, fungi, and parasites.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
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsNot Available
CEDs000569Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.Household cleaning & consumer productsNot 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
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsNot Available
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsNot 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
CEDs000631Anthraquinone Dyes?Anthraquinone dyes are a class of synthetic organic compounds characterized by their vibrant colors and stability, making them widely used in various applications, particularly in coloring textiles and leather.Textiles, leather & furnishingsNot Available
CEDs000633Azo Dyes?Azo dyes are synthetic organic compounds characterized by the presence of one or more azo groups (-N=N-), which are widely used for coloring textiles, leather, and furnishings.Textiles, leather & furnishingsNot Available
CEDs000642Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.Textiles, leather & furnishingsNot Available
CEDs000650Purses Luggage Hand Bags?Purses, luggage, and handbags are often manufactured using synthetic materials such as polyvinyl chloride (PVC), polyurethane, and various types of nylon.Textiles, leather & furnishingsNot Available
CEDs000651Purses Money Bags Wallets?Purses, money bags, and wallets are often manufactured using synthetic materials, including plastics, polyurethanes, and various treated fabrics.Textiles, leather & furnishingsNot Available
CEDs000662Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.Textiles, leather & furnishingsNot Available
CEDs000673Unmanned Aerial Vehicles?Unmanned Aerial Vehicles (UAVs), commonly known as drones, utilize various synthetic chemicals in their manufacturing, operation, and maintenance processes.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
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
CEDs000727Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.Paper, pulp & fiber productsNot Available
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsNot Available
CEDs000743Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.Wastewater, sanitation & biosolidsNot 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
1 pathwayPathway Source: PathBank
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
T-cell surface antigen CD2 structureClick to view 3D structureT-cell surface antigen CD2P06729HumansPredicted (SEA)
Prediction Confidence Score
0.37
Applicability Domain
0.37
Statistical Significance
0.0014
Supporting Reference Compounds
1
E-value
11.2881
Plasma kallikrein structureClick to view 3D structurePlasma kallikreinP03952HumansPredicted (SEA)
Prediction Confidence Score
0.344
Applicability Domain
0.373
Statistical Significance
0.0118
Supporting Reference Compounds
158
E-value
91.8621
Kallikrein-7 structureClick to view 3D structureKallikrein-7P49862HumansPredicted (SEA)
Prediction Confidence Score
0.342
Applicability Domain
0.373
Statistical Significance
0.0035
Supporting Reference Compounds
24
E-value
27.2472
Calcium and integrin-binding protein 1 structureClick to view 3D structureCalcium and integrin-binding protein 1Q99828HumansPredicted (SEA)
Prediction Confidence Score
0.34
Applicability Domain
0.34
Statistical Significance
0.0039
Supporting Reference Compounds
1
E-value
30.439
Inducible T-cell costimulator structureClick to view 3D structureInducible T-cell costimulatorQ9Y6W8HumansPredicted (SEA)
Prediction Confidence Score
0.338
Applicability Domain
0.338
Statistical Significance
0.0034
Supporting Reference Compounds
1
E-value
26.4687
Plasminogen structureClick to view 3D structurePlasminogenP00747HumansPredicted (SEA)
Prediction Confidence Score
0.334
Applicability Domain
0.373
Statistical Significance
0.0194
Supporting Reference Compounds
195
E-value
151.339
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)
Prediction Confidence Score
0.332
Applicability Domain
0.373
Statistical Significance
0.024
Supporting Reference Compounds
331
E-value
186.994
Prolactin receptor structureClick to view 3D structureProlactin receptorP16471HumansPredicted (SEA)
Prediction Confidence Score
0.331
Applicability Domain
0.331
Statistical Significance
0.0021
Supporting Reference Compounds
1
E-value
16.3483
Click to view 3D structureMelanocortin receptor 4P56450Mus musculusPredicted (SEA)
Prediction Confidence Score
0.329
Applicability Domain
0.353
Statistical Significance
0.0192
Supporting Reference Compounds
34
E-value
149.782
Nicotinamide N-methyltransferase structureClick to view 3D structureNicotinamide N-methyltransferaseO55239Mus musculusPredicted (SEA)
Prediction Confidence Score
0.326
Applicability Domain
0.326
Statistical Significance
0.0019
Supporting Reference Compounds
1
E-value
14.48
Kallikrein-5 structureClick to view 3D structureKallikrein-5Q9Y337HumansPredicted (SEA)
Prediction Confidence Score
0.322
Applicability Domain
0.373
Statistical Significance
0.0053
Supporting Reference Compounds
34
E-value
41.1044
Serine protease 1 structureClick to view 3D structureSerine protease 1P00760Bos taurusPredicted (SEA)
Prediction Confidence Score
0.321
Applicability Domain
0.347
Statistical Significance
0.012
Supporting Reference Compounds
74
E-value
93.4191
Click to view 3D structureKallikrein-14Q9P0G3HumansPredicted (SEA)
Prediction Confidence Score
0.32
Applicability Domain
0.373
Statistical Significance
0.0047
Supporting Reference Compounds
22
E-value
36.5891
Plasma kallikrein structureClick to view 3D structurePlasma kallikreinP26262Mus musculusPredicted (SEA)
Prediction Confidence Score
0.318
Applicability Domain
0.341
Statistical Significance
0.0045
Supporting Reference Compounds
7
E-value
35.11
Cathepsin G structureClick to view 3D structureCathepsin GP08311HumansPredicted (SEA)
Prediction Confidence Score
0.316
Applicability Domain
0.345
Statistical Significance
0.0062
Supporting Reference Compounds
55
E-value
48.033
Kallikrein-4 structureClick to view 3D structureKallikrein-4Q9Y5K2HumansPredicted (SEA)
Prediction Confidence Score
0.316
Applicability Domain
0.373
Statistical Significance
0.0059
Supporting Reference Compounds
14
E-value
45.8532
EH domain-containing protein 1 structureClick to view 3D structureEH domain-containing protein 1Q9H4M9HumansPredicted (SEA)
Prediction Confidence Score
0.315
Applicability Domain
0.315
Statistical Significance
9.40e-04
Supporting Reference Compounds
1
E-value
7.31783
Suppressor of tumorigenicity 14 protein structureClick to view 3D structureSuppressor of tumorigenicity 14 proteinQ9Y5Y6HumansPredicted (SEA)
Prediction Confidence Score
0.311
Applicability Domain
0.35
Statistical Significance
0.0147
Supporting Reference Compounds
74
E-value
114.828
Click to view 3D structureMelanocortin receptor 3P33033Mus musculusPredicted (SEA)
Prediction Confidence Score
0.309
Applicability Domain
0.353
Statistical Significance
0.0204
Supporting Reference Compounds
23
E-value
158.89
Coagulation factor XII structureClick to view 3D structureCoagulation factor XIIP00748HumansPredicted (SEA)
Prediction Confidence Score
0.307
Applicability Domain
0.373
Statistical Significance
0.0163
Supporting Reference Compounds
73
E-value
127.206
Kelch-like protein 20 structureClick to view 3D structureKelch-like protein 20Q9Y2M5HumansPredicted (SEA)
Prediction Confidence Score
0.303
Applicability Domain
0.303
Statistical Significance
0.0015
Supporting Reference Compounds
1
E-value
11.5217
Coagulation factor XI structureClick to view 3D structureCoagulation factor XIP03951HumansPredicted (SEA)
Prediction Confidence Score
0.301
Applicability Domain
0.341
Statistical Significance
0.0153
Supporting Reference Compounds
105
E-value
119.499
Alpha-amylase structureClick to view 3D structureAlpha-amylaseP56634Tenebrio molitorPredicted (SEA)
Prediction Confidence Score
0.3
Applicability Domain
0.3
Statistical Significance
0.0059
Supporting Reference Compounds
1
E-value
45.6196
Melanocortin receptor 4 structureClick to view 3D structureMelanocortin receptor 4P32245HumansPredicted (SEA)
Prediction Confidence Score
0.297
Applicability Domain
0.353
Statistical Significance
0.0273
Supporting Reference Compounds
96
E-value
212.528
Actin, cytoplasmic 1 structureClick to view 3D structureActin, cytoplasmic 1O93400Xenopus laevisPredicted (SEA)
Prediction Confidence Score
0.297
Applicability Domain
0.297 Low confidence
Statistical Significance
0.0017
Supporting Reference Compounds
1
E-value
13.6236
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 LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID452550
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available