Np mrd loader

Record Information
Version2.0
Created at2024-02-24 08:11:02 UTC
Updated at2024-09-03 04:19:38 UTC
NP-MRD IDNP0332568
Natural Product DOIhttps://doi.org/10.57994/1827
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-epi-goniothalesdiol A
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC14H18O5
Average Mass266.2930 Da
Monoisotopic Mass266.11542 Da
IUPAC Namemethyl 2-[(2R,4S,5R,6R)-4,5-dihydroxy-6-phenyloxan-2-yl]acetate
Traditional Namemethyl 2-[(2R,4S,5R,6R)-4,5-dihydroxy-6-phenyloxan-2-yl]acetate
CAS Registry NumberNot Available
SMILES
[H]C1([H])[C@]([H])(CC(=O)OC)O[C@]([H])(C2=CC=CC=C2)[C@]([H])(O)[C@@]1([H])O
InChI Identifier
InChI=1S/C14H18O5/c1-18-12(16)8-10-7-11(15)13(17)14(19-10)9-5-3-2-4-6-9/h2-6,10-11,13-15,17H,7-8H2,1H3/t10-,11+,13-,14-/m1/s1
InChI KeyKDINCHVBSLYDMN-ZMJPVWNMSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D_DEPT NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)Not AvailableAtta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM)Nor Nadirah Binti Abdullah2024-05-02View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)Not AvailableAtta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM)Nor Nadirah Binti Abdullah2024-02-24View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)Not AvailableAtta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM)Nor Nadirah Binti Abdullah2024-02-24View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)Not AvailableAtta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM)Nor Nadirah Binti Abdullah2024-02-24View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)Not AvailableAtta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM)Nor Nadirah Binti Abdullah2024-02-24View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)Not AvailableAtta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM)Nor Nadirah Binti Abdullah2024-02-24View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)Not AvailableAtta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM)Nor Nadirah Binti Abdullah2024-02-24View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)Not AvailableAtta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM)Nor Nadirah Binti Abdullah2024-02-24View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)Not AvailableAtta-ur-Rahman Institute for Natural Products Universiti Teknologi Mara (UiTM)Nor Nadirah Binti Abdullah2024-02-24View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
lanceolatus
      Not Available
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
logP0.46ChemAxon
pKa (Strongest Acidic)13.06ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.99 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity67.34 m³·mol⁻¹ChemAxon
Polarizability27.09 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available