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Record Information
Version1.0
Created at2022-09-05 22:44:08 UTC
Updated at2022-09-05 22:44:08 UTC
NP-MRD IDNP0221220
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,3-dihydroxy-5-[(2r,3r)-3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]phenyl 3,4-dihydroxy-5-methoxybenzoate
Description2,3-Dihydroxy-5-[(2R,3R)-3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl 3,4-dihydroxy-5-methoxybenzoate belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin. Based on a literature review very few articles have been published on 2,3-dihydroxy-5-[(2R,3R)-3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl 3,4-dihydroxy-5-methoxybenzoate.
Structure
Thumb
Synonyms
ValueSource
2,3-Dihydroxy-5-[(2R,3R)-3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl 3,4-dihydroxy-5-methoxybenzoic acidGenerator
Chemical FormulaC23H18O12
Average Mass486.3850 Da
Monoisotopic Mass486.07983 Da
IUPAC Name2,3-dihydroxy-5-[(2R,3R)-3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl 3,4-dihydroxy-5-methoxybenzoate
Traditional Name2,3-dihydroxy-5-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]phenyl 3,4-dihydroxy-5-methoxybenzoate
CAS Registry NumberNot Available
SMILES
COC1=CC(=CC(O)=C1O)C(=O)OC1=CC(=CC(O)=C1O)[C@H]1OC2=CC(O)=CC(O)=C2C(=O)[C@@H]1O
InChI Identifier
InChI=1S/C23H18O12/c1-33-15-5-9(3-13(27)18(15)28)23(32)35-16-4-8(2-12(26)19(16)29)22-21(31)20(30)17-11(25)6-10(24)7-14(17)34-22/h2-7,21-22,24-29,31H,1H3/t21-,22+/m0/s1
InChI KeyPLYBELSTMUBQBL-FCHUYYIVSA-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavans
Direct ParentCatechin gallates
Alternative Parents
Substituents
  • Catechin gallate
  • Epigallocatechin
  • Depside backbone
  • Hydroxyflavonoid
  • Flavanonol
  • Flavanone
  • 3'-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 3-hydroxyflavonoid
  • 4'-hydroxyflavonoid
  • Gallic acid or derivatives
  • Chromone
  • P-hydroxybenzoic acid ester
  • M-methoxybenzoic acid or derivatives
  • Dihydroxybenzoic acid
  • M-hydroxybenzoic acid ester
  • Benzoate ester
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Methoxyphenol
  • Phenol ester
  • Benzoic acid or derivatives
  • Benzoyl
  • Phenoxy compound
  • Catechol
  • Methoxybenzene
  • Anisole
  • Aryl alkyl ketone
  • Aryl ketone
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Carboxylic acid ester
  • Ketone
  • Secondary alcohol
  • Polyol
  • Monocarboxylic acid or derivatives
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • 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
logP3.36ChemAxon
pKa (Strongest Acidic)7.71ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area203.44 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity116.84 m³·mol⁻¹ChemAxon
Polarizability46.58 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 Compound163000207
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]