tyrothricin (CHEM045228)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:57:32 UTC
Update Date2016-11-09 01:23:18 UTC
Accession NumberCHEM045228
Identification
Common Nametyrothricin
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
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
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot 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
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dl-0590000000-ebab2286b043a466f969Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0296-0920000000-2407fafb7d454c0e020eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-5900000000-8efa9104d4bab50e3f6fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-0290000000-615d10c4849f7ebf32bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-9770000000-cb3d2f7779914b000d53Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-de912216d15d61e45ee8Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
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