Record Information
Version1.0
Creation date2010-04-08 22:10:16 UTC
Update date2018-05-28 23:38:14 UTC
Primary IDFDB012630
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSampangine
DescriptionSampangine 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. Sampangine is a moderately basic compound (based on its pKa).
CAS Number116664-93-8
Structure
Thumb
Synonyms
SynonymSource
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
7H-Naphtho[1,2,3,-ij][2,7]naphthyridin-7-one, 9CIdb_source
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
Chemical FormulaC15H8N2O
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
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
Isomeric SMILESO=C1C2=CC=CC=C2C2=NC=CC3=C2C1=NC=C3
Average Molecular Weight232.2368
Monoisotopic Molecular Weight232.063662888
Classification
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
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 77.58%; H 3.47%; N 12.06%; O 6.89%DFC
Melting PointMp 210° dec.DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV Data392 () (MeOH) (Berdy)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-0090000000-8d57e4de6b7954539ab7JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-3bd6c44698131f1472d4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-bfb90d92cca71133850bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-3090000000-231ce19292e56e59ddd1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-d6a136efeeec2a33ab99JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0090000000-d6a136efeeec2a33ab99JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0090000000-1dcdf30dfd527f9d2fd6JSpectraViewer
ChemSpider ID343168
ChEMBL IDCHEMBL435201
KEGG Compound IDNot Available
Pubchem Compound ID387195
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34291
CRC / DFC (Dictionary of Food Compounds) IDHJL55-E:HJL55-E
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference