(±)-Currayangine (CHEM024246)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:35:09 UTC
Update Date2016-11-09 01:17:51 UTC
Accession NumberCHEM024246
Identification
Common Name(±)-Currayangine
ClassSmall Molecule
DescriptionAlkaloid from the leaves and stem bark of Murraya koenigii (curryleaf tree). (±)-Currayangine is found in herbs and spices.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(+)-MurrayazolineHMDB
CurryanginHMDB
CurryangineHMDB
Dihydropyrimidine, 17HMDB
MahanimbidinHMDB
MahanimbidineHMDB
MurrayazolineHMDB
Chemical FormulaC23H25NO
Average Molecular Mass331.451 g/mol
Monoisotopic Mass331.194 g/mol
CAS Registry Number25488-37-3
IUPAC Name3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.1²,¹⁷.0⁵,²⁰.0⁶,¹¹.0¹⁴,¹⁹]henicosa-1,3,5(20),6,8,10-hexaene
Traditional Name3,13,13,17-tetramethyl-21-oxa-12-azahexacyclo[10.7.1.1²,¹⁷.0⁵,²⁰.0⁶,¹¹.0¹⁴,¹⁹]henicosa-1,3,5(20),6,8,10-hexaene
SMILESCC1=CC2=C3N(C4=CC=CC=C24)C(C)(C)C2CCC4(C)CC2C3=C1O4
InChI IdentifierInChI=1S/C23H25NO/c1-13-11-15-14-7-5-6-8-18(14)24-20(15)19-16-12-23(4,25-21(13)19)10-9-17(16)22(24,2)3/h5-8,11,16-17H,9-10,12H2,1-4H3
InChI KeyYPSWCORASQDCJM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassBenzoquinolines
Direct ParentPhenanthridines and derivatives
Alternative Parents
Substituents
  • Phenanthridine
  • Carbazole
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Indole
  • Indole or derivatives
  • Alkyl aryl ether
  • Benzenoid
  • Heteroaromatic compound
  • Pyrrole
  • Ether
  • Oxacycle
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen 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 Solubility0.0026 g/LALOGPS
logP6.25ALOGPS
logP5.34ChemAxon
logS-5.1ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area14.16 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity101.31 m³·mol⁻¹ChemAxon
Polarizability39.1 ųChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gb9-1039000000-d630baadc24e37d84c23Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0009000000-736c0a3cf8429767484bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0009000000-da8298eaf82a1f335da2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fr6-4098000000-8ae552db05895a465788Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-60f38e8a159b7e4d431eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0009000000-55b37743b731bb64ce37Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03ki-0094000000-79074addbaa7e93a9c95Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0009000000-35af93a389987bbaf8d2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0009000000-35af93a389987bbaf8d2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0009000000-ad896a9662215961ac76Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-1e05108e34c227de397dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0009000000-1e05108e34c227de397dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0009000000-dfa70116ca3076c3a81fSpectrum
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 IDHMDB0030223
FooDB IDFDB002042
Phenol Explorer IDNot Available
KNApSAcK IDC00024669
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID332786
ChEBI IDNot Available
PubChem Compound ID375143
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.