Avenalumin II (CHEM032293)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:17:18 UTC
Update Date2016-11-09 01:19:26 UTC
Accession NumberCHEM032293
Identification
Common NameAvenalumin II
ClassSmall Molecule
DescriptionAvenalumin II is found in cereals and cereal products. Phytoalexin from oat (Avena sativa) infected with rust fungus Puccinia coronata.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-(2-(3-Methoxyphenyl)ethenyl)-4H-3,1-benzoxazin-4-oneHMDB
2-(3-Methoxycinnamoyl)-4H-3,1-benzoxazin-4-oneHMDB
2-[2-(3-Methoxyphenyl)ethenyl]-4H-3,1-benzoxazin-4-one, 9ciHMDB
Chemical FormulaC17H13NO3
Average Molecular Mass279.290 g/mol
Monoisotopic Mass279.090 g/mol
CAS Registry Number78214-14-9
IUPAC Name2-[(Z)-2-(3-methoxyphenyl)ethenyl]-4H-3,1-benzoxazin-4-one
Traditional Name2-[(Z)-2-(3-methoxyphenyl)ethenyl]-3,1-benzoxazin-4-one
SMILESCOC1=CC=CC(\C=C/C2=NC3=CC=CC=C3C(=O)O2)=C1
InChI IdentifierInChI=1S/C17H13NO3/c1-20-13-6-4-5-12(11-13)9-10-16-18-15-8-3-2-7-14(15)17(19)21-16/h2-11H,1H3/b10-9-
InChI KeyNODJLUIXDICTEH-KTKRTIGZSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzoxazines
Sub ClassNot Available
Direct ParentBenzoxazines
Alternative Parents
Substituents
  • Benzoxazine
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Styrene
  • Methoxybenzene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Ether
  • Oxacycle
  • Azacycle
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen 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 Solubility0.0021 g/LALOGPS
logP3.57ALOGPS
logP3.7ChemAxon
logS-5.1ALOGPS
pKa (Strongest Basic)0.85ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area47.89 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity82.32 m³·mol⁻¹ChemAxon
Polarizability28.79 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-044i-0590000000-531dd5b720e4cf18088cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-e9b7b7736f9033817a22Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0390000000-092948b8f2090dfef63dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uk9-5950000000-d26e4f22b7e9af503e2dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-a43f2caaeed588ac2780Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-003r-0090000000-8c61ce2dc3dc44d494feSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-2950000000-90415bb2ed36cd429643Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-8e1bf2c742825f66dfd0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0090000000-3795ec0dca67ab7b8dd9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-0290000000-74618f115e085d50c38dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-830673202d5e6529626eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0290000000-02062a72ccd916fd6c3bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fc9-6960000000-97a10c51481ccae498afSpectrum
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 IDHMDB0038955
FooDB IDFDB018438
Phenol Explorer IDNot Available
KNApSAcK IDC00054950
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30777308
ChEBI IDNot Available
PubChem Compound ID131752498
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.