Wasalexin B (CHEM028779)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:41:38 UTC
Update Date2016-11-09 01:18:45 UTC
Accession NumberCHEM028779
Identification
Common NameWasalexin B
ClassSmall Molecule
DescriptionWasalexin B is found in brassicas. Wasalexin B is a constituent of Wasabia japonica (Japanese horseradish)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Wasalexin aHMDB
(3Z)-3-({[bis(methylsulphanyl)methylidene]amino}methylidene)-1-methoxy-2,3-dihydro-1H-indol-2-oneHMDB
Wasalexin bMeSH
Chemical FormulaC13H14N2O2S2
Average Molecular Mass294.392 g/mol
Monoisotopic Mass294.050 g/mol
CAS Registry NumberNot Available
IUPAC Name(3Z)-3-({[bis(methylsulfanyl)methylidene]amino}methylidene)-1-methoxy-2,3-dihydro-1H-indol-2-one
Traditional Name(3Z)-3-({[bis(methylsulfanyl)methylidene]amino}methylidene)-1-methoxyindol-2-one
SMILESCON1C(=O)\C(=C/N=C(SC)SC)C2=CC=CC=C12
InChI IdentifierInChI=1S/C13H14N2O2S2/c1-17-15-11-7-5-4-6-9(11)10(12(15)16)8-14-13(18-2)19-3/h4-8H,1-3H3/b10-8-
InChI KeyJJQPWCPYNJNWID-NTMALXAHSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassNot Available
Direct ParentIndoles and derivatives
Alternative Parents
Substituents
  • Indole or derivatives
  • Benzenoid
  • Carboxylic acid derivative
  • Sulfenyl compound
  • Propargyl-type 1,3-dipolar organic compound
  • Azacycle
  • Organic 1,3-dipolar compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.049 g/LALOGPS
logP2.21ALOGPS
logP3.36ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)2.73ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area41.9 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity80.73 m³·mol⁻¹ChemAxon
Polarizability30.76 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014j-3190000000-e9017609c485973a1f7bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-92710511fb67f6bff6a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0090000000-a0830b8b8a67681d4475Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03xv-2290000000-774a9a628d8ea4c487beSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-4586c2f6b494ed962856Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1090000000-775812040ee0af4427e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9170000000-950ff0d4cb7c5d8f5887Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-57dfa0ec067ad7b62959Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-0390000000-afbc56f427b913e8e80bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-4910000000-576f757b333951170cadSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dl-0090000000-fb13135534697be72bffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ot-7090000000-0d2c0308efb6484d5b83Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-8930000000-d6f0abe89968f6d8822fSpectrum
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 IDHMDB0034768
FooDB IDFDB013321
Phenol Explorer IDNot Available
KNApSAcK IDC00026891
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID9555773
ChEBI ID174781
PubChem Compound ID11380859
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.