Np mrd loader

You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on NP-MRD.
Record Information
Version1.0
Created at2021-06-20 23:39:35 UTC
Updated at2021-06-30 00:16:36 UTC
NP-MRD IDNP0041847
Secondary Accession NumbersNone
Natural Product Identification
Common Namejuniperolide A
Provided ByJEOL DatabaseJEOL Logo
Description juniperolide A is found in Streptomyces sp. It was first documented in 2012 (Raju, R., et al.).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC39H67NO10
Average Mass709.9620 Da
Monoisotopic Mass709.47650 Da
IUPAC NameN-[(2R,3S,4R,6R)-6-{[(1Z,3S,4R,5E,9S,10R,11E,13E,15R,16R)-1-[(2S,3S,4S,6S)-6-ethyl-4,6-dihydroxy-3-methyloxan-2-yl]-10,16-dihydroxy-1-methoxy-3,5,9,11,15-pentamethylheptadeca-1,5,11,13-tetraen-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]acetamide
Traditional NameN-[(2R,3S,4R,6R)-6-{[(1Z,3S,4R,5E,9S,10R,11E,13E,15R,16R)-1-[(2S,3S,4S,6S)-6-ethyl-4,6-dihydroxy-3-methyloxan-2-yl]-10,16-dihydroxy-1-methoxy-3,5,9,11,15-pentamethylheptadeca-1,5,11,13-tetraen-4-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]acetamide
CAS Registry NumberNot Available
SMILES
[H]O[C@@]([H])(C(=C(/[H])\C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(N([H])C(=O)C([H])([H])[H])C1([H])[H])[C@]([H])(C(\[H])=C(/OC([H])([H])[H])[C@@]1([H])O[C@@](O[H])(C([H])([H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]1([H])C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C39H67NO10/c1-12-39(46)21-32(43)27(7)38(50-39)33(47-11)19-26(6)37(49-34-20-31(40-30(10)42)36(45)29(9)48-34)25(5)18-14-17-24(4)35(44)23(3)16-13-15-22(2)28(8)41/h13,15-16,18-19,22,24,26-29,31-32,34-38,41,43-46H,12,14,17,20-21H2,1-11H3,(H,40,42)/b15-13+,23-16+,25-18+,33-19-/t22-,24+,26+,27+,28-,29-,31-,32+,34+,35+,36-,37+,38+,39+/m1/s1
InChI KeyVKTMHUQROSPCEW-BBAYZAQASA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces sp.JEOL database
    • Raju, R., et al, Org. Lett. 14, 5680 (2012)
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
logP4ALOGPS
logP3.95ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)11.96ChemAxon
pKa (Strongest Basic)-0.73ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area167.17 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity197.39 m³·mol⁻¹ChemAxon
Polarizability79.31 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. Raju, R., et al. (2012). Raju, R., et al, Org. Lett. 14, 5680 (2012). Org. Lett..