Np mrd loader

Record Information
Version2.0
Created at2021-06-19 23:05:43 UTC
Updated at2021-06-30 00:01:18 UTC
NP-MRD IDNP0032240
Secondary Accession NumbersNone
Natural Product Identification
Common Namecycloleonuripeptide E
Provided ByJEOL DatabaseJEOL Logo
Description cycloleonuripeptide E is found in Leonurus heterophyllus. cycloleonuripeptide E was first documented in 2006 (Morita, H., et al.).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC43H65N9O10
Average Mass868.0460 Da
Monoisotopic Mass867.48544 Da
IUPAC Name(3S,6S,12S,15S,18S,21R,24S,27S,30R)-15-benzyl-27-[(2R)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-3,18,21-trimethyl-24-(propan-2-yl)-1,4,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.0^{6,10}]tritriacontane-2,5,11,14,17,20,23,26,29-nonone
Traditional Name(3S,6S,12S,15S,18S,21R,24S,27S,30R)-15-benzyl-27-[(2R)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-24-isopropyl-3,18,21-trimethyl-1,4,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.0^{6,10}]tritriacontane-2,5,11,14,17,20,23,26,29-nonone
CAS Registry NumberNot Available
SMILES
[H]O[C@]([H])(C([H])([H])[H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N(C1=O)C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
InChI Identifier
InChI=1S/C43H65N9O10/c1-9-23(4)33-41(60)48-32(22(2)3)40(59)45-24(5)35(54)44-25(6)36(55)47-29(21-28-15-11-10-12-16-28)37(56)50-34(27(8)53)43(62)52-20-14-17-30(52)38(57)46-26(7)42(61)51-19-13-18-31(51)39(58)49-33/h10-12,15-16,22-27,29-34,53H,9,13-14,17-21H2,1-8H3,(H,44,54)(H,45,59)(H,46,57)(H,47,55)(H,48,60)(H,49,58)(H,50,56)/t23-,24-,25+,26+,27-,29+,30+,31-,32+,33+,34+/m1/s1
InChI KeyNPYYAXZHUVOXOW-JMDNXLIJSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Leonurus japonicusJEOL database
    • Morita, H., et al, J. Nat. Prod. 69, 839 (2006)
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
logP1.11ALOGPS
logP-1ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)11.42ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area264.55 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity224.23 m³·mol⁻¹ChemAxon
Polarizability91.06 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Morita, H., et al. (2006). Morita, H., et al, J. Nat. Prod. 69, 839 (2006) . J. Nat. Prod..