1.0 2010-04-08 22:05:08 UTC 2025-11-18 22:33:11 UTC FDB001833 Theasaponin E3 Theasaponin 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. (+)-Theasaponin E3 C14H11N3O4 285.2548 285.074955855 (2S)-3-hydroxy-2-(2-nitrophenyl)-1,2,3,4-tetrahydroquinazolin-4-one (2S)-3-hydroxy-2-(2-nitrophenyl)-1,2-dihydroquinazolin-4-one 876315-02-5 ON1[C@H](NC2=CC=CC=C2C1=O)C1=CC=CC=C1[N+]([O-])=O InChI=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 FNBGTIABOVYVKH-ZDUSSCGKSA-N 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. Quinazolines Organic compounds Organoheterocyclic compounds Diazanaphthalenes Benzodiazines Aromatic heteropolycyclic compounds Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Hydroxamic acids Nitroaromatic compounds Nitrobenzenes Organic oxides Organic oxoazanium compounds Organic zwitterions Organooxygen compounds Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Secondary alkylarylamines Vinylogous amides Allyl-type 1,3-dipolar organic compound Amine Amino acid or derivatives Aromatic heteropolycyclic compound Azacycle Benzenoid C-nitro compound Carboxylic acid derivative Hydrocarbon derivative Hydroxamic acid Monocyclic benzene moiety Nitroaromatic compound Nitrobenzene Organic 1,3-dipolar compound Organic nitro compound Organic nitrogen compound Organic oxide Organic oxoazanium Organic oxygen compound Organic zwitterion Organonitrogen compound Organooxygen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound Quinazoline Secondary aliphatic/aromatic amine Secondary amine Vinylogous amide logp 1.54 ALOGPS logs -3.34 ALOGPS solubility 1.30e-01 g/l ALOGPS logp 2.99 ChemAxon pka_strongest_acidic 7.86 ChemAxon pka_strongest_basic -1.5 ChemAxon iupac (2S)-3-hydroxy-2-(2-nitrophenyl)-1,2,3,4-tetrahydroquinazolin-4-one ChemAxon average_mass 285.2548 ChemAxon mono_mass 285.074955855 ChemAxon smiles ON1[C@H](NC2=CC=CC=C2C1=O)C1=CC=CC=C1[N+]([O-])=O ChemAxon formula C14H11N3O4 ChemAxon inchi InChI=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 ChemAxon inchikey FNBGTIABOVYVKH-ZDUSSCGKSA-N ChemAxon polar_surface_area 98.39 ChemAxon refractivity 76.7 ChemAxon polarizability 26.56 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 89502 Specdb::MsMs 89503 Specdb::MsMs 89504 Specdb::MsMs 152451 Specdb::MsMs 152452 Specdb::MsMs 152453 Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442