(R)-Rhazinilam (CHEM027640)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:52:37 UTC
Update Date2016-11-09 01:18:30 UTC
Accession NumberCHEM027640
Identification
Common Name(R)-Rhazinilam
ClassSmall Molecule
DescriptionAlkaloidal artifact from Aspidosperma quebracho-blanco (quebracho).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(-)-RhazinilamHMDB
RhazinilamHMDB
Rhazinilam, (8ar*,14ar*)-(+-)-isomerHMDB
Chemical FormulaC19H22N2O
Average Molecular Mass294.391 g/mol
Monoisotopic Mass294.173 g/mol
CAS Registry Number36193-36-9
IUPAC Name(8E)-12-ethyl-8,16-diazatetracyclo[10.6.1.0²,⁷.0¹⁶,¹⁹]nonadeca-1(19),2,4,6,8,17-hexaen-9-ol
Traditional Name(8E)-12-ethyl-8,16-diazatetracyclo[10.6.1.0²,⁷.0¹⁶,¹⁹]nonadeca-1(19),2,4,6,8,17-hexaen-9-ol
SMILESCCC12CCCN3C=CC(=C13)C1=CC=CC=C1\N=C(O)/CC2
InChI IdentifierInChI=1S/C19H22N2O/c1-2-19-10-5-12-21-13-9-15(18(19)21)14-6-3-4-7-16(14)20-17(22)8-11-19/h3-4,6-7,9,13H,2,5,8,10-12H2,1H3,(H,20,22)
InChI KeyVLQAFTDOIRUYSZ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzenoids. These are aromatic compounds containing one or more benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNot Available
Sub ClassNot Available
Direct ParentBenzenoids
Alternative Parents
Substituents
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Carboxamide group
  • Lactam
  • Secondary carboxylic acid amide
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • 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 Solubility0.027 g/LALOGPS
logP4.05ALOGPS
logP4.56ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)7.63ChemAxon
pKa (Strongest Basic)0.93ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.52 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity90.71 m³·mol⁻¹ChemAxon
Polarizability33.35 ųChemAxon
Number of Rings4ChemAxon
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, Positivesplash10-016r-0090000000-8436e2e707b1cd7f318cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0fe0-5009000000-ebefced934037770ab98Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-6f352d58c241f6f98055Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0090000000-82fb0542e49ad84900dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00b9-9530000000-e7252d322b2678f51666Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-1be6e6323949bb41d545Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0090000000-15bd2de0d5259199fe3dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9020000000-5492a9217abd0309f502Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-66031f2ab6d829714f21Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0090000000-0a5febd5d7e43bf1054bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0090000000-366dfe4d104f43c0bcf1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-b8900ba29f28c2c35417Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0090000000-b8900ba29f28c2c35417Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ot-0090000000-3dc1d8fe2789c44187e2Spectrum
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 IDHMDB0033432
FooDB IDFDB011470
Phenol Explorer IDNot Available
KNApSAcK IDC00024595
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID140859
ChEBI IDNot Available
PubChem Compound ID160263
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.