Record Information
Version1.0
Creation date2010-04-08 22:05:08 UTC
Update date2019-11-26 02:56:41 UTC
Primary IDFDB001833
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTheasaponin E3
DescriptionTheasaponin e3 is a member of the class of 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. Theasaponin e3 is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Theasaponin e3 can be found in tea, which makes theasaponin e3 a potential biomarker for the consumption of this food product.
CAS Number876315-02-5
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP1.54ALOGPS
logP2.99ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)7.86ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area98.39 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity76.7 m³·mol⁻¹ChemAxon
Polarizability26.56 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H11N3O4
IUPAC name(2S)-3-hydroxy-2-(2-nitrophenyl)-1,2,3,4-tetrahydroquinazolin-4-one
InChI IdentifierInChI=1S/C14H11N3O4/c18-14-9-5-1-3-7-11(9)15-13(16(14)19)10-6-2-4-8-12(10)17(20)21/h1-8,13,15,19H/t13-/m0/s1
InChI KeyFNBGTIABOVYVKH-ZDUSSCGKSA-N
Isomeric SMILESON1[C@H](NC2=CC=CC=C2C1=O)C1=CC=CC=C1[N+]([O-])=O
Average Molecular Weight285.2548
Monoisotopic Molecular Weight285.074955855
Classification
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
  • Nitrobenzene
  • Nitroaromatic compound
  • Secondary aliphatic/aromatic amine
  • Monocyclic benzene moiety
  • Benzenoid
  • Vinylogous amide
  • Amino acid or derivatives
  • Hydroxamic acid
  • C-nitro compound
  • Organic nitro compound
  • Carboxylic acid derivative
  • Organic oxoazanium
  • Azacycle
  • Organic 1,3-dipolar compound
  • Secondary amine
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Amine
  • Organic zwitterion
  • Organopnictogen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-23d0ca382f2e0dd342a12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00lr-0090000000-9de2161c77302d57e5012016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f89-2590000000-628be6d707eeb3bfc17d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-2eada56f34558c657b652016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-053r-6090000000-829bfa3941e451b19f2b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9070000000-33a8664549914efcae522016-08-03View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID876315
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00032330
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.