Np mrd loader

Record Information
Version2.0
Created at2021-06-20 18:49:45 UTC
Updated at2021-06-30 00:06:18 UTC
NP-MRD IDNP0035363
Secondary Accession NumbersNone
Natural Product Identification
Common Nametrijugin E
Provided ByJEOL DatabaseJEOL Logo
Description trijugin E is found in Salvia trijuga. trijugin E was first documented in 2010 (Pan, Z. -H., et al.).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC29H44O9
Average Mass536.6620 Da
Monoisotopic Mass536.29853 Da
IUPAC Name(1R,2S,3S,4R,5S,6Z,10R)-4-(acetyloxy)-2-{[(2R,3S)-3-(acetyloxy)-2-methylbutanoyl]oxy}-6,10-dimethyl-3-(propan-2-yl)-11-oxabicyclo[8.1.0]undec-6-en-5-yl (2E)-2-methylbut-2-enoate
Traditional Name(1R,2S,3S,4R,5S,6Z,10R)-4-(acetyloxy)-2-{[(2R,3S)-3-(acetyloxy)-2-methylbutanoyl]oxy}-3-isopropyl-6,10-dimethyl-11-oxabicyclo[8.1.0]undec-6-en-5-yl (2E)-2-methylbut-2-enoate
CAS Registry NumberNot Available
SMILES
[H]\C(=C(/C(=O)O[C@@]1([H])\C(=C([H])/C([H])([H])C([H])([H])[C@]2(O[C@]2([H])[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C29H44O9/c1-11-16(4)27(32)36-23-17(5)13-12-14-29(10)26(38-29)25(22(15(2)3)24(23)35-21(9)31)37-28(33)18(6)19(7)34-20(8)30/h11,13,15,18-19,22-26H,12,14H2,1-10H3/b16-11+,17-13-/t18-,19+,22+,23+,24-,25+,26-,29-/m1/s1
InChI KeyUGQINDOPPLYQSM-GECRDJGJSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
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, 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, 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
Salvia trijugaJEOL database
    • Pan, Z. -H., et al, J. Nat. Prod. 73, 1146 (2010)
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
logP4.05ALOGPS
logP4.98ChemAxon
logS-5.1ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area117.73 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity140.01 m³·mol⁻¹ChemAxon
Polarizability57.52 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. Pan, Z. -H., et al. (2010). Pan, Z. -H., et al, J. Nat. Prod. 73, 1146 (2010). J. Nat. Prod..