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Record Information
Version1.0
Created at2022-09-11 07:03:22 UTC
Updated at2022-09-11 07:03:22 UTC
NP-MRD IDNP0311211
Secondary Accession NumbersNone
Natural Product Identification
Common Name{3,4,5-trihydroxy-6-[(2-oxo-5,6,7,7a-tetrahydro-4h-1-benzofuran-6-yl)oxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate
Description{3,4,5-Trihydroxy-6-[(2-oxo-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-yl)oxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. {3,4,5-trihydroxy-6-[(2-oxo-5,6,7,7a-tetrahydro-4h-1-benzofuran-6-yl)oxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate is found in Glochidion zeylanicum. {3,4,5-Trihydroxy-6-[(2-oxo-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-yl)oxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
{3,4,5-trihydroxy-6-[(2-oxo-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-yl)oxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoic acidGenerator
Chemical FormulaC21H24O12
Average Mass468.4110 Da
Monoisotopic Mass468.12678 Da
IUPAC Name{3,4,5-trihydroxy-6-[(2-oxo-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-yl)oxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate
Traditional Name{3,4,5-trihydroxy-6-[(2-oxo-5,6,7,7a-tetrahydro-4H-1-benzofuran-6-yl)oxy]oxan-2-yl}methyl 3,4,5-trihydroxybenzoate
CAS Registry NumberNot Available
SMILES
OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(OC2CCC3=CC(=O)OC3C2)C(O)C1O
InChI Identifier
InChI=1S/C21H24O12/c22-11-3-9(4-12(23)16(11)25)20(29)30-7-14-17(26)18(27)19(28)21(33-14)31-10-2-1-8-5-15(24)32-13(8)6-10/h3-5,10,13-14,17-19,21-23,25-28H,1-2,6-7H2
InChI KeyGAKDFFTYXPWKQR-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Glochidion zeylanicumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentGalloyl esters
Alternative Parents
Substituents
  • Galloyl ester
  • P-hydroxybenzoic acid alkyl ester
  • M-hydroxybenzoic acid ester
  • P-hydroxybenzoic acid ester
  • Glycosyl compound
  • O-glycosyl compound
  • Benzoate ester
  • Benzenetriol
  • Benzofuran
  • Pyrogallol derivative
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • 2-furanone
  • Monosaccharide
  • Dicarboxylic acid or derivatives
  • Oxane
  • Alpha,beta-unsaturated carboxylic ester
  • Dihydrofuran
  • Enoate ester
  • Lactone
  • Carboxylic acid ester
  • Secondary alcohol
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.13ALOGPS
logP0.054ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)6.31ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area192.44 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity107.07 m³·mol⁻¹ChemAxon
Polarizability45.12 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85182254
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]