Murrayazolinine (CHEM024209)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:33:47 UTC
Update Date2016-11-09 01:17:51 UTC
Accession NumberCHEM024209
Identification
Common NameMurrayazolinine
ClassSmall Molecule
DescriptionMurrayazolinine is found in herbs and spices. Murrayazolinine is an alkaloid from the stem bark of Murraya koenigii (curryleaf tree
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
4,8-Dimethoxy-2(1H)-quinolinoneHMDB
RobustininHMDB
RobustinineHMDB
1,2,3,4,5,13-Hexahydro-a,a,5,7-tetramethyl-1,5-methanooxocino[3,2-a]carbazole-2-methanol, 9ciHMDB
2-Heptadecyl-5,6-dihydro-4,6,6-trimethyl-4H-1,3-oxazineHMDB
Chemical FormulaC23H27NO2
Average Molecular Mass349.466 g/mol
Monoisotopic Mass349.204 g/mol
CAS Registry Number49620-01-1
IUPAC Name2-{13,16-dimethyl-15-oxa-4-azapentacyclo[14.3.1.0²,¹⁴.0³,¹¹.0⁵,¹⁰]icosa-2(14),3(11),5(10),6,8,12-hexaen-19-yl}propan-2-ol
Traditional Name2-{13,16-dimethyl-15-oxa-4-azapentacyclo[14.3.1.0²,¹⁴.0³,¹¹.0⁵,¹⁰]icosa-2(14),3(11),5(10),6,8,12-hexaen-19-yl}propan-2-ol
SMILESCC1=CC2=C(NC3=C2C=CC=C3)C2=C1OC1(C)CCC(C2C1)C(C)(C)O
InChI IdentifierInChI=1S/C23H27NO2/c1-13-11-15-14-7-5-6-8-18(14)24-20(15)19-16-12-23(4,26-21(13)19)10-9-17(16)22(2,3)25/h5-8,11,16-17,24-25H,9-10,12H2,1-4H3
InChI KeyVAFPWCIGDGFJNB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassCarbazoles
Direct ParentCarbazoles
Alternative Parents
Substituents
  • Carbazole
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Indole
  • Alkyl aryl ether
  • Benzenoid
  • Heteroaromatic compound
  • Pyrrole
  • Tertiary alcohol
  • Ether
  • Oxacycle
  • Azacycle
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organopnictogen compound
  • 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 Solubility0.00026 g/LALOGPS
logP5.39ALOGPS
logP4.6ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)14.79ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area45.25 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity104.67 m³·mol⁻¹ChemAxon
Polarizability40.79 ųChemAxon
Number of Rings5ChemAxon
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, Positivesplash10-056v-5093000000-7495c685a86089fe7907Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0ab9-9431400000-c57c4b8823e12db69b46Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0f89-0019000000-f6f91e836e474b18ad0cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f7o-1289000000-7c91a38b4297bc6e177bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00lr-7922000000-4b54cf96e1127c297b72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-9f90a4b89c2c82bb3915Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-0039000000-48306a77b97a187b8315Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0059-0945000000-daf36bd09c997f8f8974Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0009000000-105cbb709c9042d6b3dcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0039000000-e145e0fde551ede65fc4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05ng-9352000000-645d8c05c29affc5a71aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-ac87871f85b910842b35Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0009000000-ac87871f85b910842b35Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0439000000-98d62f3ce16cd4ab43a1Spectrum
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 IDHMDB0030183
FooDB IDFDB001999
Phenol Explorer IDNot Available
KNApSAcK IDC00026423
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35013156
ChEBI IDNot Available
PubChem Compound ID826073
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.