TEA EXTRACT (THEA SINENSIS L.) (CHEM007614)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:28:08 UTC
Update Date2016-11-09 01:13:38 UTC
Accession NumberCHEM007614
Identification
Common NameTEA EXTRACT (THEA SINENSIS L.)
ClassSmall Molecule
Description
Contaminant Sources
  • EAFUS Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,3,7-Trimethyl-2,3,4,5,6,7-hexahydro-1H-purine-2,6-dione
2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
[3,5-dihydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoic acid
Chemical FormulaC50H50N4O26
Average Molecular Mass1122.952 g/mol
Monoisotopic Mass1122.271 g/mol
CAS Registry Number84650-60-2
IUPAC Name1,3,7-trimethyl-2,3,4,5,6,7-hexahydro-1H-purine-2,6-dione; 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol; [3,5-dihydroxy-4,6-bis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Traditional Name(-)-catechol; 1,3,7-trimethyl-4,5-dihydropurine-2,6-dione; tannic acid
SMILESCN1C=NC2C1C(=O)N(C)C(=O)N2C.OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C=C1.OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1OC(=O)C1=CC(O)=C(O)C(O)=C1
InChI IdentifierInChI=1S/C27H24O18.C15H14O6.C8H12N4O2/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)23(44-25(40)9-3-13(30)19(35)14(31)4-9)22(38)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10;16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h1-6,17,21-23,27-38H,7H2;1-5,13,15-20H,6H2;4-6H,1-3H3
InChI KeyNIEGILROZYGXMJ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavans
Direct ParentCatechins
Alternative Parents
Substituents
  • Catechin
  • 3'-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • Hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Tannin
  • Galloyl ester
  • Gallic acid or derivatives
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • Xanthine
  • Benzopyran
  • Alpha-amino acid or derivatives
  • 1-benzopyran
  • Chromane
  • Benzoate ester
  • Purinone
  • Imidazopyrimidine
  • Alkaloid or derivatives
  • Purine
  • Benzoic acid or derivatives
  • Tricarboxylic acid or derivatives
  • Benzenetriol
  • Pyrogallol derivative
  • Benzoyl
  • Catechol
  • Pyrimidone
  • Ureide
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • N-acyl urea
  • Pyrimidine
  • Oxane
  • Monocyclic benzene moiety
  • Monosaccharide
  • 1,3-diazinane
  • Benzenoid
  • 2-imidazoline
  • Dicarboximide
  • Secondary alcohol
  • Urea
  • Carbonic acid derivative
  • Carboxylic acid ester
  • Ether
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Formamidine
  • Acetal
  • Amidine
  • Polyol
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Carboxylic acid derivative
  • Carboxylic acid amidine
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Alcohol
  • Organooxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkNot Available
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 Solubility1.16 g/LALOGPS
logP1.94ALOGPS
logP1.82ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)7.63ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area310.66 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity143.22 m³·mol⁻¹ChemAxon
Polarizability59.46 ųChemAxon
Number of Rings9ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-02755bd7b5803e0d7c31Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-02755bd7b5803e0d7c31Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0900000000-02755bd7b5803e0d7c31Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-aad2a00b04e859d7fe07Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-aad2a00b04e859d7fe07Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0900000000-aad2a00b04e859d7fe07Spectrum
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 IDNot Available
FooDB IDNot Available
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 ID11980943
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available