Punigluconin (CHEM032537)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:28:48 UTC
Update Date2016-11-09 01:20:44 UTC
Accession NumberCHEM032537
Identification
Common NamePunigluconin
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2S,3R)-3-[(10S,11S)-3,4,5,11,17,18,19-Heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0,]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-bis(3,4,5-trihydroxybenzoyloxy)propanoateGenerator
(2S,3R)-3-[(10S,11S)-3,4,5,11,17,18,19-Heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-bis(3,4,5-trihydroxybenzoyloxy)propanoateGenerator
Chemical FormulaC34H26O23
Average Molecular Mass802.559 g/mol
Monoisotopic Mass802.086 g/mol
CAS Registry Number103488-38-6
IUPAC Name(2S,3R)-3-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-bis(3,4,5-trihydroxybenzoyloxy)propanoic acid
Traditional Name(2S,3R)-3-[(10S,11S)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0²,⁷]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-bis(3,4,5-trihydroxybenzoyloxy)propanoic acid
SMILES[H][C@@](OC(=O)C1=CC(O)=C(O)C(O)=C1)(C(O)=O)[C@]([H])(OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@]1([H])OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(O)C(O)=C(O)C=C2C(=O)OC[C@]1([H])O
InChI IdentifierInChI=1S/C34H26O23/c35-12-1-8(2-13(36)21(12)42)31(50)56-28(29(30(48)49)57-32(51)9-3-14(37)22(43)15(38)4-9)27-18(41)7-54-33(52)10-5-16(39)23(44)25(46)19(10)20-11(34(53)55-27)6-17(40)24(45)26(20)47/h1-6,18,27-29,35-47H,7H2,(H,48,49)/t18-,27-,28+,29-/m0/s1
InChI KeyKZEYIYXACMUTRM-YFJLDDILSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as hydrolyzable tannins. These 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) that 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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassTannins
Sub ClassHydrolyzable tannins
Direct ParentHydrolyzable tannins
Alternative Parents
Substituents
  • Hydrolyzable tannin
  • Pentacarboxylic acid or derivatives
  • Galloyl ester
  • Gallic acid or derivatives
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • Benzoate ester
  • Pyrogallol derivative
  • Benzoic acid or derivatives
  • Benzenetriol
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monosaccharide
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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 Solubility1.91 g/LALOGPS
logP2.64ALOGPS
logP2.2ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)2.41ChemAxon
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area405.49 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity180.41 m³·mol⁻¹ChemAxon
Polarizability70.09 ųChemAxon
Number of Rings5ChemAxon
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, Positivesplash10-0udi-0406309640-cc391c09014a776827e2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udr-0941137810-ac24a7066aa0862fe603Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0894202000-4e4d4c656ee39de34b10Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-1033-0698536870-97174fd1e3e83c84c692Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0159-0901253400-0641ef202492d89ad017Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1911000000-36fb22a4848f35921c37Spectrum
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available