N-Methoxyspirobrassinol methyl ether (CHEM034193)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:44:07 UTC
Update Date2016-11-09 01:21:05 UTC
Accession NumberCHEM034193
Identification
Common NameN-Methoxyspirobrassinol methyl ether
ClassSmall Molecule
DescriptionN-Methoxyspirobrassinol methyl ether is found in brassicas. N-Methoxyspirobrassinol methyl ether is a stress metabolite from Japanese daikon radish inoculated with Pseudomonas cichorii.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(-)-1-Methoxyspirobrassinol methyl etherHMDB
1-Methoxyspirobrassinol methyl etherHMDB
1,2-Dimethoxy-5'-(methylsulphanyl)-1,2-dihydro-3'H-spiro[indole-3,2'-[1,4]thiazole]Generator
Chemical FormulaC13H16N2O2S2
Average Molecular Mass296.408 g/mol
Monoisotopic Mass296.065 g/mol
CAS Registry Number113866-41-4
IUPAC Name1,2-dimethoxy-5'-(methylsulfanyl)-1,2-dihydro-3'H-spiro[indole-3,2'-[1,4]thiazole]
Traditional Name1,2-dimethoxy-5'-(methylsulfanyl)-2H,3'H-spiro[indole-3,2'-[1,4]thiazole]
SMILESCOC1N(OC)C2=CC=CC=C2C11CN=C(SC)S1
InChI IdentifierInChI=1S/C13H16N2O2S2/c1-16-11-13(8-14-12(18-3)19-13)9-6-4-5-7-10(9)15(11)17-2/h4-7,11H,8H2,1-3H3
InChI KeyKJSKSCBVIGFOKZ-UHFFFAOYSA-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
  • 1-hydroxylamino, 4-unsubstituted benzenoid
  • 1-hydroxylamino, 2-unsubstituted benzenoid
  • Benzenoid
  • Meta-thiazoline
  • Sulfenyl compound
  • Azacycle
  • N-organohydroxylamine
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen 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 Solubility0.18 g/LALOGPS
logP2.59ALOGPS
logP3.73ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)19.84ChemAxon
pKa (Strongest Basic)3.47ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.06 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity90.02 m³·mol⁻¹ChemAxon
Polarizability30.93 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-00vj-1890000000-9b71204d6749f0933790Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-8090000000-dc49c7682df5f3294cc4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-0090000000-00e7061687fb28f55422Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00xv-3910000000-5f1b864ee1bf8d13dadaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0190000000-bcd8c4e6a3f0f7736df4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0avi-7390000000-07122aedaebec1949ffaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-19b7045927cdb8197a76Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-850d3b0635973127eeeeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f6t-0090000000-e8d9178ce3e5f7b1686aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uk9-1690000000-3cc55b51fb82b01b5fe3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-c08eb31a9e56ce75929dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-ed7144e10e27fcb174a8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4j-9550000000-dee2134f5dc244fefecfSpectrum
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 IDHMDB0041059
FooDB IDFDB020933
Phenol Explorer IDNot Available
KNApSAcK IDC00036441
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID8215801
ChEBI ID169036
PubChem Compound ID10040237
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.