cornusiin E (CHEM042159)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:52:57 UTC
Update Date2016-11-09 01:22:37 UTC
Accession NumberCHEM042159
Identification
Common Namecornusiin E
ClassSmall Molecule
DescriptionCornusiin e is a member of the class of compounds known as hydrolyzable tannins. Hydrolyzable tannins are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Cornusiin e is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cornusiin e can be found in a number of food items such as ceylon cinnamon, chives, black crowberry, and kumquat, which makes cornusiin e a potential biomarker for the consumption of these food products.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC82H58O52
Average Molecular Mass1875.314 g/mol
Monoisotopic Mass1874.189 g/mol
CAS Registry NumberNot Available
IUPAC Name3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl 3,4,5-trihydroxy-2-{[3,4,21,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-5-yl]oxy}benzoate
Traditional Name3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl 3,4,5-trihydroxy-2-{[3,4,21,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-5-yl]oxy}benzoate
SMILESOC1=CC(=CC(O)=C1O)C(=O)OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(OC4=C(O)C(O)=C(O)C=C4C(=O)OC4C(OC(=O)C5=CC(O)=C(O)C(O)=C5)OC5COC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(C=C(O)C(O)=C6O)C(=O)OC5C4OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)=C3O)C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1
InChI IdentifierInChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(125-81(133-74(115)21-7-34(89)52(100)35(90)8-21)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)16-123-77(118)24-12-39(94)55(103)60(108)46(24)48-26(79(120)128-65)15-42(58(106)62(48)110)124-64-27(14-41(96)57(105)63(64)111)80(121)132-70-68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82(70)134-75(116)22-9-36(91)53(101)37(92)10-22)17-122-76(117)23-11-38(93)54(102)59(107)45(23)47-25(78(119)127-66)13-40(95)56(104)61(47)109/h1-15,43-44,65-70,81-111H,16-17H2
InChI KeyDPFDPBNAIOIBJC-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.
KingdomOrganic compounds
Super ClassNucleosides, nucleotides, and analogues
ClassPurine nucleosides
Sub ClassNot Available
Direct ParentPurine nucleosides
Alternative Parents
Substituents
  • Purine nucleoside
  • Glycosyl compound
  • N-glycosyl compound
  • 6-alkylaminopurine
  • 6-aminopurine
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Secondary aliphatic/aromatic amine
  • Monosaccharide
  • N-substituted imidazole
  • Pyrimidine
  • Imidolactam
  • Tetrahydrofuran
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Secondary alcohol
  • Organoheterocyclic compound
  • Azacycle
  • Secondary amine
  • Oxacycle
  • Amine
  • Organic nitrogen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Primary 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 Solubility1.66 g/LALOGPS
logP4.23ALOGPS
logP8.36ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)6.56ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count41ChemAxon
Hydrogen Donor Count29ChemAxon
Polar Surface Area877.36 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity425.85 m³·mol⁻¹ChemAxon
Polarizability162.38 ųChemAxon
Number of Rings14ChemAxon
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, Positivesplash10-0a70-0600046910-48066941c07418de4668Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fts-1900011140-8c60f4fe619a0a3e1e5aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01di-1400030491-9b4235aa4dee336b1d1fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00xr-1500000970-23733ad0024e7f1b137eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-1000-1700010590-a9269d276f3d2178eb80Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00xs-3900001580-d08eb8da7135b2ea5870Spectrum
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 IDFDB030741
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkCornusiin E
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID16170937
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available