Azacridone A (CHEM033571)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:16:08 UTC
Update Date2016-11-09 01:20:57 UTC
Accession NumberCHEM033571
Identification
Common NameAzacridone A
ClassSmall Molecule
DescriptionAzacridone A is found in citrus. Azacridone A is an alkaloid from roots of Citrus paradisi (grapefruit).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Azacridone aMeSH
Chemical FormulaC18H16N2O3
Average Molecular Mass308.331 g/mol
Monoisotopic Mass308.116 g/mol
CAS Registry Number150050-14-9
IUPAC Name11-hydroxy-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5,7-diazatetraphen-10-one
Traditional Name11-hydroxy-2,2,5-trimethyl-1-oxa-5,7-diazatetraphen-10-one
SMILESCN1C2=CN=CC=C2C(=O)C2=C1C1=C(OC(C)(C)C=C1)C=C2O
InChI IdentifierInChI=1S/C18H16N2O3/c1-18(2)6-4-11-14(23-18)8-13(21)15-16(11)20(3)12-9-19-7-5-10(12)17(15)22/h4-9,21H,1-3H3
InChI KeyGSYTWFSUSXURDO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as chromenopyridines. These are aromatic heterocyclic compounds structurally characterized by a pyridine ring fused to a chromene moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentChromenopyridines
Alternative Parents
Substituents
  • Chromenopyridine
  • 2,2-dimethyl-1-benzopyran
  • Dihydroquinolone
  • Diazanaphthalene
  • Dihydroquinoline
  • Naphthyridine
  • Quinoline
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyridine
  • Benzenoid
  • Vinylogous acid
  • Heteroaromatic compound
  • Vinylogous amide
  • Oxacycle
  • Ether
  • Azacycle
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen 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 Solubility0.51 g/LALOGPS
logP2.82ALOGPS
logP3.15ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)10.14ChemAxon
pKa (Strongest Basic)3.33ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area62.66 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity88.18 m³·mol⁻¹ChemAxon
Polarizability32.47 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-0191000000-c4ce72b8400043a6ddd2Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-01b9-2219000000-22c8e5d7479e26edf4e5Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0039000000-c0bc18e36bda24ffbcabSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-0095000000-781648d5f8b6bf0ad87eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-2190000000-75dc651883367707fe5bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-ef2027dc5d52bb564c73Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0019000000-4eb105ff59f3592d30e6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-1190000000-22a9258ba6954e6f9749Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0009000000-d1457b0390f71ec75696Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0009000000-81c2407fcbcf16753fb3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0290000000-26c676bafa56973ee6c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-2e386d675ad15bb583f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0009000000-2e386d675ad15bb583f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fr6-0090000000-522d81a124a575d4a322Spectrum
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 IDHMDB0040367
FooDB IDFDB020097
Phenol Explorer IDNot Available
KNApSAcK IDC00055348
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID8533361
ChEBI ID174947
PubChem Compound ID10357912
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.