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Record Information
Version2.0
Created at2022-09-07 01:05:57 UTC
Updated at2022-09-07 01:05:57 UTC
NP-MRD IDNP0241111
Secondary Accession NumbersNone
Natural Product Identification
Common Name[(2s,3s,4as,6s,7s,8s,8ar)-7,8-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-hexahydro-2h-pyrano[2,3-b][1,4]dioxin-6-yl]methyl benzoate
Description[(2S,3S,4aS,6S,7S,8S,8aR)-7,8-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl benzoate belongs to the class of organic compounds known as pyranodioxins. These are polycyclic compounds containing a pyranodioxin moiety, which consists of a pyran ring fused to a dioxin ring. [(2s,3s,4as,6s,7s,8s,8ar)-7,8-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-hexahydro-2h-pyrano[2,3-b][1,4]dioxin-6-yl]methyl benzoate is found in Xylosma longifolia. Based on a literature review very few articles have been published on [(2S,3S,4aS,6S,7S,8S,8aR)-7,8-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl benzoate.
Structure
Thumb
Synonyms
ValueSource
[(2S,3S,4AS,6S,7S,8S,8ar)-7,8-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-6-yl]methyl benzoic acidGenerator
Chemical FormulaC23H26O10
Average Mass462.4510 Da
Monoisotopic Mass462.15260 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
COC1=CC(=CC=C1O)[C@@H]1O[C@@H]2[C@@H](O)[C@H](O)[C@H](COC(=O)C3=CC=CC=C3)O[C@H]2O[C@H]1CO
InChI Identifier
InChI=1S/C23H26O10/c1-29-15-9-13(7-8-14(15)25)20-16(10-24)31-23-21(33-20)19(27)18(26)17(32-23)11-30-22(28)12-5-3-2-4-6-12/h2-9,16-21,23-27H,10-11H2,1H3/t16-,17-,18+,19-,20-,21+,23+/m0/s1
InChI KeyVQLLJHPLWCCOPM-SKHOWBNPSA-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
Xylosma longifoliaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyranodioxins. These are polycyclic compounds containing a pyranodioxin moiety, which consists of a pyran ring fused to a dioxin ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyranodioxins
Sub ClassNot Available
Direct ParentPyranodioxins
Alternative Parents
Substituents
  • Benzoate ester
  • Methoxyphenol
  • Pyranodioxin
  • Benzoic acid or derivatives
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Benzoyl
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Para-dioxane
  • Monocyclic benzene moiety
  • Benzenoid
  • Monosaccharide
  • Oxane
  • Secondary alcohol
  • Carboxylic acid ester
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Oxacycle
  • Acetal
  • Monocarboxylic acid or derivatives
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organic oxide
  • Primary alcohol
  • 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
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 Compound162868113
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]