Cepharadione B (CHEM024416)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:41:08 UTC
Update Date2016-11-09 01:17:53 UTC
Accession NumberCHEM024416
Identification
Common NameCepharadione B
ClassSmall Molecule
DescriptionCepharadione B is found in herbs and spices. Cepharadione B is an alkaloid from the woody roots of Piper auritum (Veracruz pepper
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1,2-Dimethoxy-6-methyl-4H-dibenzo[de,g]quinoline-4,5(6H)-dione, 9ciHMDB
Cepharadione bMeSH
Chemical FormulaC19H15NO4
Average Molecular Mass321.327 g/mol
Monoisotopic Mass321.100 g/mol
CAS Registry Number55610-02-1
IUPAC Name15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione
Traditional Name15,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,8,13,15-heptaene-11,12-dione
SMILESCOC1=C(OC)C2=C3C(=CC4=CC=CC=C24)N(C)C(=O)C(=O)C3=C1
InChI IdentifierInChI=1S/C19H15NO4/c1-20-13-8-10-6-4-5-7-11(10)16-15(13)12(17(21)19(20)22)9-14(23-2)18(16)24-3/h4-9H,1-3H3
InChI KeyAFKGBLKLNRDQFN-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 4,5-dioxoaporphines. These are alkaloids that contains the tetracyclic aporphine skeleton with two C=O groups at the 4- and 5-positions.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassAporphines
Sub Class4,5-dioxoaporphines
Direct Parent4,5-dioxoaporphines
Alternative Parents
Substituents
  • 4,5-dioxoaporphine
  • Benzoquinoline
  • Phenanthrene
  • Isoquinolone
  • Quinolone
  • Quinoline
  • Naphthalene
  • Anisole
  • Aryl ketone
  • Alkyl aryl ether
  • Benzenoid
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Ketone
  • Lactam
  • Carboxylic acid derivative
  • Ether
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen 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 Solubility0.005 g/LALOGPS
logP2.81ALOGPS
logP2.48ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area55.84 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity89.42 m³·mol⁻¹ChemAxon
Polarizability33.44 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, Positivesplash10-052f-0092000000-b2d5895478ac87fe9754Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0009000000-8c960a6eee954541d5c1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0039000000-cc1c2ed9c2443ae59699Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-0091000000-9bf5c59f6d2c2ef31ed2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-357ba6e8c52fd4ed7d60Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1029000000-d37d9356c14f3ebf2912Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kos-2092000000-69b397d19137d14c4dc7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0009000000-f52046137381c8e84ef0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0019000000-cc88f77bf31f888f51c5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000l-0091000000-94d3004136a8f90c8dcaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-293bbbfd7c5c9080178eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0009000000-293bbbfd7c5c9080178eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dl-0091000000-066c77341b0b8463fd07Spectrum
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 IDHMDB0030391
FooDB IDFDB002244
Phenol Explorer IDNot Available
KNApSAcK IDC00025788
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID164349
ChEBI ID503150
PubChem Compound ID189151
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.