Np mrd loader

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Record Information
Version1.0
Created at2021-11-12 23:56:11 UTC
Updated at2021-11-26 17:46:26 UTC
NP-MRD IDNP0044191
Secondary Accession NumbersNone
Natural Product Identification
Common NameGastrodin
Description It was first documented in 2008 (Chae, Sung-Wook et al.).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC13H18O7
Average Mass286.2800 Da
Monoisotopic Mass286.10525 Da
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
Traditional Namegastrodin
CAS Registry NumberNot Available
SMILES
OC[C@H]1O[C@@H](OC2=CC=C(CO)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C13H18O7/c14-5-7-1-3-8(4-2-7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
InChI KeyPUQSUZTXKPLAPR-UJPOAAIJSA-N
Spectra
Spectrum TypeDescriptionDepositor IDDeposition DateView
1D NMR13C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)Wishart Lab2021-06-20View Spectrum
Species
Species of Origin
  • Gastrodia elata
  • Chemical Taxonomy
    ClassificationNot classified
    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
    logP10(-1.1) g/LALOGPS
    logP10(-1.4) g/LChemAxon
    logS10(-1.1) g/LALOGPS
    pKa (Strongest Acidic)12.2ChemAxon
    pKa (Strongest Basic)-2.8ChemAxon
    Physiological Charge0ChemAxon
    Hydrogen Acceptor Count7ChemAxon
    Hydrogen Donor Count5ChemAxon
    Polar Surface Area119.61 ŲChemAxon
    Rotatable Bond Count4ChemAxon
    Refractivity67 m³·mol⁻¹ChemAxon
    Polarizability28.17 ųChemAxon
    Number of Rings2ChemAxon
    BioavailabilityYesChemAxon
    Rule of FiveYesChemAxon
    Ghose FilterNoChemAxon
    Veber's RuleNoChemAxon
    MDDR-like RuleNoChemAxon
    External LinksNot Available
    References
    General References
    1. Chae, Sung-Wook et al. (2008). Three Phenolic Glycosides from Gastrodia elata. Journal of Applied Biological Chemistry, Volume 51 Issue 2, Pages.61-65 (2008). DOI: 10.3839/jabc.2008.011. Journal of Applied Biological Chemistry.