Np mrd loader

Record Information
Version2.0
Created at2021-06-20 17:47:32 UTC
Updated at2021-06-30 00:03:58 UTC
NP-MRD IDNP0033910
Secondary Accession NumbersNone
Natural Product Identification
Common Nametrigonotin B
Provided ByJEOL DatabaseJEOL Logo
Description trigonotin B is found in Trigonotis peduncularis. trigonotin B was first documented in 2008 (Otsuka, H., et al.).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC34H38O18
Average Mass734.6600 Da
Monoisotopic Mass734.20581 Da
IUPAC Name[(2R,3S,4R,5R,6R)-6-{[(1R,4S,5R,17S,19S,20S)-8,20-dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-19-(hydroxymethyl)-9-methoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.0^{4,13}.0^{6,11}]icosa-6(11),7,9,12-tetraen-19-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Traditional Name[(2R,3S,4R,5R,6R)-6-{[(1R,4S,5R,17S,19S,20S)-8,20-dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-19-(hydroxymethyl)-9-methoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.0^{4,13}.0^{6,11}]icosa-6(11),7,9,12-tetraen-19-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CAS Registry NumberNot Available
SMILES
[H]OC1=C([H])C2=C(C([H])=C1OC([H])([H])[H])C([H])=C1C(=O)OC([H])([H])[C@]3([H])O[C@](O[C@@]4([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])(C([H])([H])O[H])[C@]([H])(OC(=O)[C@@]1([H])[C@]2([H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C1[H])[C@@]3([H])O[H]
InChI Identifier
InChI=1S/C34H38O18/c1-13(36)47-10-22-26(39)28(41)29(42)33(49-22)52-34(12-35)30-27(40)23(51-34)11-48-31(43)17-6-15-8-21(46-3)19(38)9-16(15)24(25(17)32(44)50-30)14-4-5-18(37)20(7-14)45-2/h4-9,22-30,33,35,37-42H,10-12H2,1-3H3/t22-,23+,24-,25-,26-,27+,28-,29-,30-,33-,34+/m1/s1
InChI KeyXOMTWRCRDIWSSU-GTBJNZLBSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
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, 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, 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, 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
Trigonotis peduncularisJEOL database
    • Otsuka, H., et al, J. Nat. Prod. 71, 1178 (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
logP0.79ALOGPS
logP-0.22ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)9.53ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area266.66 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity169.37 m³·mol⁻¹ChemAxon
Polarizability71.64 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Otsuka, H., et al. (2008). Otsuka, H., et al, J. Nat. Prod. 71, 1178 (2008). J. Nat. Prod..