thiocolchicine (CHEM044326)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:03:50 UTC
Update Date2016-11-09 01:23:06 UTC
Accession NumberCHEM044326
Identification
Common Namethiocolchicine
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N-[(10S)-3,4,5-Trimethoxy-14-(methylsulfanyl)-13-oxotricyclo[9.5.0.0,]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]ethanimidateGenerator
N-[(10S)-3,4,5-Trimethoxy-14-(methylsulphanyl)-13-oxotricyclo[9.5.0.0,]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]ethanimidateGenerator
N-[(10S)-3,4,5-Trimethoxy-14-(methylsulphanyl)-13-oxotricyclo[9.5.0.0,]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]ethanimidic acidGenerator
ThiocholchicineMeSH
N-[(10S)-3,4,5-Trimethoxy-14-(methylsulfanyl)-13-oxotricyclo[9.5.0.0²,⁷]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]ethanimidateGenerator
N-[(10S)-3,4,5-Trimethoxy-14-(methylsulphanyl)-13-oxotricyclo[9.5.0.0²,⁷]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]ethanimidateGenerator
N-[(10S)-3,4,5-Trimethoxy-14-(methylsulphanyl)-13-oxotricyclo[9.5.0.0²,⁷]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]ethanimidic acidGenerator
Chemical FormulaC22H25NO5S
Average Molecular Mass415.500 g/mol
Monoisotopic Mass415.145 g/mol
CAS Registry Number2730-71-4
IUPAC NameN-[(10S)-3,4,5-trimethoxy-14-(methylsulfanyl)-13-oxotricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]ethanimidic acid
Traditional NameN-[(10S)-3,4,5-trimethoxy-14-(methylsulfanyl)-13-oxotricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]ethanimidic acid
SMILES[H][C@@]1(CCC2=CC(OC)=C(OC)C(OC)=C2C2=CC=C(SC)C(=O)C=C12)N=C(C)O
InChI IdentifierInChI=1S/C22H25NO5S/c1-12(24)23-16-8-6-13-10-18(26-2)21(27-3)22(28-4)20(13)14-7-9-19(29-5)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
InChI KeyCMEGANPVAXDBPL-INIZCTEOSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as tropones. Tropones are compounds containing a tropone ring, which is a cycloheptatrienone ring bearing a ketone group.
KingdomOrganic compounds
Super ClassHydrocarbon derivatives
ClassTropones
Sub ClassNot Available
Direct ParentTropones
Alternative Parents
Substituents
  • Aryl thioether
  • Anisole
  • Tropone
  • Alkyl aryl ether
  • Alkylarylthioether
  • Benzenoid
  • Acetamide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Cyclic ketone
  • Carboxylic acid derivative
  • Ether
  • Thioether
  • Sulfenyl compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organosulfur compound
  • Organic oxide
  • Carbonyl group
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
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 Solubility0.012 g/LALOGPS
logP2.74ALOGPS
logP3.07ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)5.6ChemAxon
pKa (Strongest Basic)3.17ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area77.35 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity117.92 m³·mol⁻¹ChemAxon
Polarizability44.81 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01b9-0008900000-711ae5031b45ea7ebcd8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-0009100000-e7bce1da577c7e3e7794Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0adl-0029000000-504f9c4ee53b09f13c2fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ot-9002600000-6596466951ac52c67c4aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0cka-2009100000-d45ee35b027db216f1b5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-9016000000-dbe418f659b60fcf6bb8Spectrum
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 ID17648
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available