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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:05:50 UTC
Update Date2019-07-23 06:15:40 UTC
HMDB IDHMDB0034291
Secondary Accession Numbers
  • HMDB34291
Metabolite Identification
Common NameSampangine
DescriptionSampangine is an alkaloid from the stem bark of Cananga odorata (ylang ylang
Structure
Data?1563862540
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
Chemical FormulaC15H8N2O
Average Molecular Weight232.2368
Monoisotopic Molecular Weight232.063662888
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
CAS Registry Number116664-93-8
SMILES
O=C1C2=CC=CC=C2C2=NC=CC3=C2C1=NC=C3
InChI Identifier
InChI=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
DescriptionThis compound 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
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point210 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot 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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-0090000000-8d57e4de6b7954539ab7JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-3bd6c44698131f1472d4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-bfb90d92cca71133850bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-3090000000-231ce19292e56e59ddd1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-d6a136efeeec2a33ab99JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0090000000-d6a136efeeec2a33ab99JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0090000000-1dcdf30dfd527f9d2fd6JSpectraViewer | 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 IDFDB012630
KNApSAcK IDNot Available
Chemspider ID343168
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound387195
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.. .