Cinereain (CHEM029143)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:57:41 UTC
Update Date2016-11-09 01:18:49 UTC
Accession NumberCHEM029143
Identification
Common NameCinereain
ClassSmall Molecule
DescriptionIsolated from Botrytis cinerea on sunflower seed. Cinereain is found in cereals and cereal products.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
10,11-Dihydro-8-(1-methylethyl)-11-(2-methylpropylidene)-6H-oxepino[2,3-D]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione, 9ciHMDB
Chemical FormulaC18H21N3O3
Average Molecular Mass327.378 g/mol
Monoisotopic Mass327.158 g/mol
CAS Registry Number117013-51-1
IUPAC Name(4E)-4-(2-methylpropylidene)-7-(propan-2-yl)-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]pentadeca-1(10),2,11,13-tetraene-6,9-dione
Traditional Name(4E)-7-isopropyl-4-(2-methylpropylidene)-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]pentadeca-1(10),2,11,13-tetraene-6,9-dione
SMILESCC(C)\C=C1\NC(=O)C(C(C)C)N2C(=O)C3=C(OC=CC=C3)N=C12
InChI IdentifierInChI=1S/C18H21N3O3/c1-10(2)9-13-15-20-17-12(7-5-6-8-24-17)18(23)21(15)14(11(3)4)16(22)19-13/h5-11,14H,1-4H3,(H,19,22)/b13-9+
InChI KeyCCHUDPANZXHQCS-UKTHLTGXSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentPyrimidones
Alternative Parents
Substituents
  • Pyrimidone
  • Vinylogous ester
  • Heteroaromatic compound
  • Carboxamide group
  • Lactam
  • Secondary carboxylic acid amide
  • Oxacycle
  • Azacycle
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • 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 Solubility0.15 g/LALOGPS
logP2.53ALOGPS
logP2.12ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)12.22ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area71 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity102.78 m³·mol⁻¹ChemAxon
Polarizability34.76 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, Positivesplash10-075d-2294000000-9e3ecd38bf87ae1652ddSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0019000000-79c9743afc472c38e8bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-3139000000-6174911fe460746b7737Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0nmr-9650000000-73fbffdf511d6bec0ab9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0029000000-51fb249be555aca7591dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a59-7493000000-0209f631ef4f9bf3111dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-3970000000-498bdea4f7c821680bddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0039000000-133fca5f99ad6bf17d7fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-0094000000-f467d8886ec75d541bf3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-3191000000-226d57eaa764ca775599Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0009000000-5b65f30965dc13ccd7b4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0019000000-5837a0dd8e829df0106bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-2397000000-e87a4b491313e3d7c1b1Spectrum
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 IDHMDB0035218
FooDB IDFDB013866
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID51340308
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.