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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:42:20 UTC
Update Date2019-07-23 06:33:39 UTC
HMDB IDHMDB0041060
Secondary Accession Numbers
  • HMDB41060
Metabolite Identification
Common NameDehydro-4-methoxycyclobrassinin
DescriptionDehydro-4-methoxycyclobrassinin is found in brassicas. Dehydro-4-methoxycyclobrassinin is isolated from roots of the turnip Brassica campestris ssp. rapa (Cruciferae) inoculated with Pseudomonas cichorii.
Structure
Data?1563863619
SynonymsNot Available
Chemical FormulaC12H10N2OS2
Average Molecular Weight262.351
Monoisotopic Molecular Weight262.023454332
IUPAC Name5-methoxy-2-(methylsulfanyl)-[1,3]thiazino[6,5-b]indole
Traditional Name5-methoxy-2-(methylsulfanyl)-[1,3]thiazino[6,5-b]indole
CAS Registry Number154933-74-1
SMILES
COC1=CC=CC2=C1C1=CN=C(SC)SC1=N2
InChI Identifier
InChI=1S/C12H10N2OS2/c1-15-9-5-3-4-8-10(9)7-6-13-12(16-2)17-11(7)14-8/h3-6H,1-2H3
InChI KeyJDYSKRAQSOYTDY-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct ParentIndoles
Alternative Parents
Substituents
  • Indole
  • Anisole
  • Alkylarylthioether
  • Alkyl aryl ether
  • Benzenoid
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Sulfenyl compound
  • Thioether
  • Ether
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point142 - 143 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.073 g/LALOGPS
logP2.49ALOGPS
logP3.41ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)3.61ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.01 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity70.07 m³·mol⁻¹ChemAxon
Polarizability27.35 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-006t-1960000000-0a0ae368d89cb5604236JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1190000000-4ff2d12de800d5cc38f5JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03xr-1090000000-170ac3a6c0603a80f54fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ba-2910000000-461aaa000d3cba7ef835JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03xs-2090000000-2af6405a4f7705ed8600JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ba-9080000000-b317696a19613bb4f630JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9320000000-0e9c65965ca3b10e920eJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020934
KNApSAcK IDNot Available
Chemspider ID8508391
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10332932
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .