Np mrd loader

Record Information
Version2.0
Created at2021-06-20 19:09:18 UTC
Updated at2021-06-30 00:07:03 UTC
NP-MRD IDNP0035813
Secondary Accession NumbersNone
Natural Product Identification
Common Nametrigonosin A
Provided ByJEOL DatabaseJEOL Logo
Description trigonosin A is found in Trigonostemon thyrsoideum. trigonosin A was first documented in 2011 (Li, S. -F., et al.).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC34H38O9
Average Mass590.6690 Da
Monoisotopic Mass590.25158 Da
IUPAC Name(1R,2R,4S,5S,6R,7S,8R,10S,11S,12R,14S,16S,17S,18R)-5,6,7-trihydroxy-4,8,18-trimethyl-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadecan-17-yl benzoate
Traditional Name(1R,2R,4S,5S,6R,7S,8R,10S,11S,12R,14S,16S,17S,18R)-5,6,7-trihydroxy-4,8,18-trimethyl-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadecan-17-yl benzoate
CAS Registry NumberNot Available
SMILES
[H]O[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])[C@]1(O[H])[C@]([H])(O[H])[C@]1(O[C@@]1([H])[C@@]1([H])[C@@]3([H])O[C@@]4(O[C@@]3(C(=C([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(C([H])([H])[H])[C@]21O4)C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C34H38O9/c1-17(2)32-25(39-28(36)20-12-8-6-9-13-20)19(4)33-22-16-18(3)24(35)31(22,38)29(37)30(5)26(40-30)23(33)27(32)41-34(42-32,43-33)21-14-10-7-11-15-21/h6-15,18-19,22-27,29,35,37-38H,1,16H2,2-5H3/t18-,19+,22+,23-,24-,25-,26-,27+,29+,30-,31+,32-,33-,34+/m0/s1
InChI KeyVOVLVSQLMDTVFG-NKUBGPCUSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
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, 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, 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, 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, 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
Trigonostemon thyrsoideusJEOL database
    • Li, S. -F., et al, J. Nat. Prod. 74, 464 (2011)
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
logP3.34ALOGPS
logP4.25ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)12.34ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area127.21 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity151.94 m³·mol⁻¹ChemAxon
Polarizability62.69 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. Li, S. -F., et al. (2011). Li, S. -F., et al, J. Nat. Prod. 74, 464 (2011). J. Nat. Prod..