Zanthobisquinolone (CHEM033928)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:32:15 UTC
Update Date2016-11-09 01:21:02 UTC
Accession NumberCHEM033928
Identification
Common NameZanthobisquinolone
ClassSmall Molecule
DescriptionZanthobisquinolone is found in fruits. Zanthobisquinolone is an alkaloid from root wood of Zanthoxylum simulans (Szechuan pepper).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,3'-Methylenebis[4-hydroxy-1-methyl-2(1H)-quinolinoneHMDB
Chemical FormulaC21H18N2O4
Average Molecular Mass362.379 g/mol
Monoisotopic Mass362.127 g/mol
CAS Registry Number57147-67-8
IUPAC Name4-hydroxy-3-[(4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-methyl-1,2-dihydroquinolin-2-one
Traditional Name4-hydroxy-3-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1-methylquinolin-2-one
SMILESCN1C(=O)C(CC2=C(O)C3=CC=CC=C3N(C)C2=O)=C(O)C2=CC=CC=C12
InChI IdentifierInChI=1S/C21H18N2O4/c1-22-16-9-5-3-7-12(16)18(24)14(20(22)26)11-15-19(25)13-8-4-6-10-17(13)23(2)21(15)27/h3-10,24-25H,11H2,1-2H3
InChI KeyJCLGYGPWVWEPSU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hydroxyquinolines. Hydroxyquinolines are compounds containing a quinoline moiety bearing a hydroxyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassHydroxyquinolines
Direct ParentHydroxyquinolines
Alternative Parents
Substituents
  • Dihydroquinolone
  • Hydroxyquinoline
  • Dihydroquinoline
  • Hydroxypyridine
  • Pyridinone
  • Pyridine
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous acid
  • Lactam
  • Azacycle
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen 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 Solubility0.07 g/LALOGPS
logP1.23ALOGPS
logP1.3ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)6.74ChemAxon
pKa (Strongest Basic)-0.68ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area81.08 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity102.89 m³·mol⁻¹ChemAxon
Polarizability37.35 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, Positivesplash10-01qj-0409000000-fc7290fddde1d3318f59Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-006x-2020910000-9a6108b3ebcfcd020d13Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0109000000-83dc7eab2d262b6b9658Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dr-0709000000-8cac7767bff2dd19d269Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-1900000000-74cf60e11cb03458c157Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0109000000-61b2e59afbb588c1470aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0903000000-82327e4b7d5d171de02aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-6906000000-2f21b6addf7f23c05b6aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0009000000-59963dd2f6aec83904c4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01p9-0908000000-82c4640b636c0e92ce1dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k9i-1529000000-9a000256d6324b708156Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-384937f73093dab526a6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03k9-0409000000-760ac28d16bdf097f78cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kor-0962000000-43c4358ddb06f62645fcSpectrum
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 IDHMDB0040786
FooDB IDFDB020602
Phenol Explorer IDNot Available
KNApSAcK IDC00052437
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID20008175
ChEBI ID174842
PubChem Compound ID54688597
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.