4-Methoxybrassinin (CHEM033932)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:32:24 UTC
Update Date2016-11-09 01:21:02 UTC
Accession NumberCHEM033932
Identification
Common Name4-Methoxybrassinin
ClassSmall Molecule
Description4-Methoxybrassinin is found in brassicas. 4-Methoxybrassinin is isolated from white cabbage (Brassica oleracea var. capitata) (Cruciferae) heads inoculated with Pseudomonas cichorii.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-(1H-Indazol-5-ylazo)-N-methyl-benzenamineHMDB
5-(4-methylaminophenylazo)IndazoleHMDB
Ma5iHMDB
N-[(4-Methoxy-1H-indol-3-yl)methyl](methylsulfanyl)carboimidothioateGenerator
N-[(4-Methoxy-1H-indol-3-yl)methyl](methylsulphanyl)carboimidothioateGenerator
N-[(4-Methoxy-1H-indol-3-yl)methyl](methylsulphanyl)carboimidothioic acidGenerator
Chemical FormulaC12H14N2OS2
Average Molecular Mass266.382 g/mol
Monoisotopic Mass266.055 g/mol
CAS Registry Number129602-03-5
IUPAC NameN-[(4-methoxy-1H-indol-3-yl)methyl](methylsulfanyl)carbothioamide
Traditional NameN-[(4-methoxy-1H-indol-3-yl)methyl]methylsulfanylcarbothioamide
SMILESCOC1=CC=CC2=C1C(CNC(=S)SC)=CN2
InChI IdentifierInChI=1S/C12H14N2OS2/c1-15-10-5-3-4-9-11(10)8(6-13-9)7-14-12(16)17-2/h3-6,13H,7H2,1-2H3,(H,14,16)
InChI KeyJVKOHVNWMQYCIN-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct Parent3-alkylindoles
Alternative Parents
Substituents
  • 3-alkylindole
  • Anisole
  • Alkyl aryl ether
  • Substituted pyrrole
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Dithiocarbamic acid ester
  • Ether
  • Sulfenyl compound
  • Azacycle
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxygen 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 Solubility0.0066 g/LALOGPS
logP2.43ALOGPS
logP3.12ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)7.49ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area37.05 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity77.44 m³·mol⁻¹ChemAxon
Polarizability28.03 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0wt9-5890000000-b6a691c3d521d3e8feb4Spectrum
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, Positivesplash10-014i-1490000000-dc13cd816675cef5b853Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03xr-2940000000-cedbd2b589dbd5876cffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0j5c-1900000000-06206fc66b89e6a11bc8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1090000000-c0c501f38935df712f3aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-3690000000-bd47e285a3789a75d08fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-9610000000-ac6938f8ba0abc9acb20Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-066r-5790000000-f93bcff702aec9024d57Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-053r-3900000000-3edf0dcf7fc5d49f54b5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9610000000-a50778711b92b4df3408Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0290000000-034ddc1f6877fba6dc53Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03xr-0920000000-ddce98a5773954714bfcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9600000000-3c5df4f17bc9a80ebb5aSpectrum
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 IDHMDB0040790
FooDB IDFDB020606
Phenol Explorer IDNot Available
KNApSAcK IDC00036583
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID9186134
ChEBI ID169342
PubChem Compound ID11010948
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.