Dictyoquinazol A (CHEM033618)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:18:19 UTC
Update Date2016-11-09 01:20:58 UTC
Accession NumberCHEM033618
Identification
Common NameDictyoquinazol A
ClassSmall Molecule
DescriptionDictyoquinazol A is found in mushrooms. Dictyoquinazol A is an alkaloid from the edible mushroom Dictyophora indusiata.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-(2-Hydroxymethyl-4-methoxyphenyl)-6-methoxy-4(3H)-quinazolinoneHMDB
Dictyoquinazol aMeSH
Chemical FormulaC17H16N2O4
Average Molecular Mass312.320 g/mol
Monoisotopic Mass312.111 g/mol
CAS Registry NumberNot Available
IUPAC Name3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxy-3,4-dihydroquinazolin-4-one
Traditional Name3-[2-(hydroxymethyl)-4-methoxyphenyl]-6-methoxyquinazolin-4-one
SMILESCOC1=CC2=C(C=C1)N=CN(C2=O)C1=CC=C(OC)C=C1CO
InChI IdentifierInChI=1S/C17H16N2O4/c1-22-12-4-6-16(11(7-12)9-20)19-10-18-15-5-3-13(23-2)8-14(15)17(19)21/h3-8,10,20H,9H2,1-2H3
InChI KeySHUSJJZZTZAKPD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct ParentQuinazolines
Alternative Parents
Substituents
  • Quinazoline
  • Methoxyaniline
  • Phenoxy compound
  • Anisole
  • Benzyl alcohol
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Pyrimidone
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyrimidine
  • Heteroaromatic compound
  • Lactam
  • Ether
  • Azacycle
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Primary alcohol
  • Aromatic alcohol
  • 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 Solubility0.18 g/LALOGPS
logP1.14ALOGPS
logP1.52ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)14.66ChemAxon
pKa (Strongest Basic)-0.95ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area71.36 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity87.32 m³·mol⁻¹ChemAxon
Polarizability32.52 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, Positivesplash10-001j-0490000000-47cae49841934b5a3d51Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00rb-5925000000-13febd15c8d239ef13ceSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03dj-0097000000-394e4ef468e999aa0bcbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0192000000-140daee3eba03fa6be3cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0170-2980000000-e216f3e8c826ef2e46b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0039000000-553584e30508d997807aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0092000000-3b98c2b091274b46ab38Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0960000000-2d17d667ef81c45765f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0029000000-f19aac3b9b9ad97df643Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-0193000000-b7314c38050b62b50d12Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gbi-0090000000-56fff3f5e1c7d0b170b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0019000000-364d6902d6fca7b91842Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ot-0094000000-ea26d4ce60e53413747bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05u2-0970000000-97d53b510d77d3241828Spectrum
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 IDHMDB0040435
FooDB IDFDB020169
Phenol Explorer IDNot Available
KNApSAcK IDC00045852
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID552712
ChEBI ID169764
PubChem Compound ID637050
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.