Np mrd loader

Record Information
Version2.0
Created at2021-06-19 17:25:00 UTC
Updated at2021-06-29 23:50:04 UTC
NP-MRD IDNP0025241
Secondary Accession NumbersNone
Natural Product Identification
Common Namedesacetylpyramidaglain D
Provided ByJEOL DatabaseJEOL Logo
DescriptionDesacetylpyramidaglain D is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. desacetylpyramidaglain D is found in Aglaia forbesii. desacetylpyramidaglain D was first documented in 2008 (Joycharat, N., et al.). Based on a literature review very few articles have been published on desacetylpyramidaglain D.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC38H40N2O8
Average Mass652.7440 Da
Monoisotopic Mass652.27847 Da
IUPAC NameN-(4-{[(1R,9R,10R,11S,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2,4,6-trien-11-yl]formamido}butyl)benzamide
Traditional NameN-(4-{[(1R,9R,10R,11S,12R)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2,4,6-trien-11-yl]formamido}butyl)benzamide
CAS Registry NumberNot Available
SMILES
[H]O[C@]1([H])[C@]2(O[H])C3=C(OC([H])([H])[H])C([H])=C(OC([H])([H])[H])C([H])=C3O[C@@]1(C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])[C@@]([H])(C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]2([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C1=C([H])C([H])=C([H])C([H])=C1[H]
InChI Identifier
InChI=1S/C38H40N2O8/c1-45-27-18-16-26(17-19-27)38-31(24-12-6-4-7-13-24)33(35(42)40-21-11-10-20-39-34(41)25-14-8-5-9-15-25)37(44,36(38)43)32-29(47-3)22-28(46-2)23-30(32)48-38/h4-9,12-19,22-23,31,33,36,43-44H,10-11,20-21H2,1-3H3,(H,39,41)(H,40,42)/t31-,33+,36+,37-,38-/m0/s1
InChI KeyXFSOIGVOVJTBKR-ISCMDCNBSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aglaia forbesiiJEOL database
    • Joycharat, N., et al, Phytochem. 69, 206 (2008)
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
logP4.47ALOGPS
logP3.62ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)12.09ChemAxon
pKa (Strongest Basic)-0.69ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area135.58 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity178.94 m³·mol⁻¹ChemAxon
Polarizability68.85 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00033769
Chemspider ID28532965
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID65748
Good Scents IDNot Available
References
General References
  1. Joycharat, N., et al. (2008). Joycharat, N., et al, Phytochem. 69, 206 (2008). Phytochem..