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Record Information
Version2.0
Created at2021-06-20 23:21:02 UTC
Updated at2021-06-30 00:15:57 UTC
NP-MRD IDNP0041436
Secondary Accession NumbersNone
Natural Product Identification
Common Namewalsucochinoid A
Provided ByJEOL DatabaseJEOL Logo
Description walsucochinoid A is found in Walsura cochinchinensis. walsucochinoid A was first documented in 2012 (Han, M.-L., et al.).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC31H40O7
Average Mass524.6540 Da
Monoisotopic Mass524.27740 Da
IUPAC Name(1R,2R,10R,11S,12R,15R,16S,18S,19R)-6-(furan-3-yl)-11,18-dihydroxy-7-methoxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0^{2,10}.0^{4,9}.0^{15,19}]nonadeca-4(9),5,7-trien-16-yl 2-methylpropanoate
Traditional Name(1R,2R,10R,11S,12R,15R,16S,18S,19R)-6-(furan-3-yl)-11,18-dihydroxy-7-methoxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.0^{2,10}.0^{4,9}.0^{15,19}]nonadeca-4(9),5,7-trien-16-yl 2-methylpropanoate
CAS Registry NumberNot Available
SMILES
[H]O[C@@]1([H])C([H])([H])[C@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])O[C@]3([H])[C@]2([H])[C@@]1(C([H])([H])[H])[C@@]1([H])C([H])([H])C2=C(C([H])=C(OC([H])([H])[H])C(C4=C([H])OC([H])=C4[H])=C2C([H])([H])[H])[C@]1(C([H])([H])[H])[C@]3([H])O[H]
InChI Identifier
InChI=1S/C31H40O7/c1-15(2)28(34)38-23-12-22(32)31(6)21-10-18-16(3)24(17-8-9-36-13-17)20(35-7)11-19(18)30(21,5)27(33)25-26(31)29(23,4)14-37-25/h8-9,11,13,15,21-23,25-27,32-33H,10,12,14H2,1-7H3/t21-,22-,23-,25+,26-,27+,29+,30-,31-/m0/s1
InChI KeyFFVWKLUGSFSAIP-DWMFZLASSA-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
Walsura cochinchinensisJEOL database
    • Han, M.-L., et al, Org. Lett. 14, 486 (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
logP4.62ALOGPS
logP4.11ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)13.58ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area98.36 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity141.47 m³·mol⁻¹ChemAxon
Polarizability59.07 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. Han, M.-L., et al. (2012). Han, M.-L., et al, Org. Lett. 14, 486 (2012). Org. Lett..