Sampangine (CHEM028351)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:23:46 UTC
Update Date2016-11-09 01:18:40 UTC
Accession NumberCHEM028351
Identification
Common NameSampangine
ClassSmall Molecule
DescriptionAlkaloid from the stem bark of Cananga odorata (ylang ylang).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1,6-Diaza-benzo(de)anthracen-7-oneHMDB
1,6-Diaza-benzo[de]anthracen-7-oneHMDB
7H-Naphtho[1,2,3,-ij][2,7]naphthyridin-7-one, 9ciHMDB
SampangineMeSH
Chemical FormulaC15H8N2O
Average Molecular Mass232.237 g/mol
Monoisotopic Mass232.064 g/mol
CAS Registry Number116664-93-8
IUPAC Name10,16-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
Traditional Name10,16-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
SMILESO=C1C2=CC=CC=C2C2=NC=CC3=C2C1=NC=C3
InChI IdentifierInChI=1S/C15H8N2O/c18-15-11-4-2-1-3-10(11)13-12-9(5-7-16-13)6-8-17-14(12)15/h1-8H
InChI KeyBWQKHOMAOVUASZ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1-azaoxoaporphines. These are analogues of Aporphines, where a nitrogen atom replaces the carbon atom at position 1, and a keto group at C7.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
Class1-azaoxoaporphines
Sub ClassNot Available
Direct Parent1-azaoxoaporphines
Alternative Parents
Substituents
  • 1-azaoxoaporphine
  • Benzoquinoline
  • Diazanaphthalene
  • Naphthalene
  • Naphthyridine
  • Quinoline
  • Aryl ketone
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Ketone
  • Organoheterocyclic compound
  • Azacycle
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 Solubility0.076 g/LALOGPS
logP2.24ALOGPS
logP2.43ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)2.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area42.85 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity67.1 m³·mol⁻¹ChemAxon
Polarizability23.88 ųChemAxon
Number of Rings4ChemAxon
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, Positivesplash10-001i-0090000000-8d57e4de6b7954539ab7Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-3bd6c44698131f1472d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-bfb90d92cca71133850bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-3090000000-231ce19292e56e59ddd1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-d6a136efeeec2a33ab99Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0090000000-d6a136efeeec2a33ab99Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0090000000-1dcdf30dfd527f9d2fd6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-236d9b81f746fdd5060eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-236d9b81f746fdd5060eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0090000000-5707e75c6aaa4c1af895Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-ac763b917f9a2b8564e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0090000000-ac763b917f9a2b8564e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0090000000-ac763b917f9a2b8564e5Spectrum
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 IDHMDB0034291
FooDB IDFDB012630
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID343168
ChEBI IDNot Available
PubChem Compound ID387195
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.