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Record Information
Version1.0
Created at2021-06-20 22:46:47 UTC
Updated at2021-06-30 00:14:44 UTC
NP-MRD IDNP0040683
Secondary Accession NumbersNone
Natural Product Identification
Common Namenelumboferine
Provided ByJEOL DatabaseJEOL Logo
Description nelumboferine is found in Nelumbo nucifera. It was first documented in 2011 (Itoh, A., et al.). Based on a literature review very few articles have been published on 1beta-[3-[[1beta-(4-Hydroxybenzyl)-2-methyl-6-methoxy-1,2,3,4-tetrahydroisoquinoline-7-yl]oxy]-4-hydroxybenzyl]-2-methyl-6-methoxy-1,2,3,4-tetrahydro-7-isoquinolinol.
Structure
Thumb
Synonyms
ValueSource
1b-[3-[[1b-(4-Hydroxybenzyl)-2-methyl-6-methoxy-1,2,3,4-tetrahydroisoquinoline-7-yl]oxy]-4-hydroxybenzyl]-2-methyl-6-methoxy-1,2,3,4-tetrahydro-7-isoquinolinolGenerator
1Β-[3-[[1β-(4-hydroxybenzyl)-2-methyl-6-methoxy-1,2,3,4-tetrahydroisoquinoline-7-yl]oxy]-4-hydroxybenzyl]-2-methyl-6-methoxy-1,2,3,4-tetrahydro-7-isoquinolinolGenerator
Chemical FormulaC36H40N2O6
Average Mass596.7240 Da
Monoisotopic Mass596.28864 Da
IUPAC Name(1R)-1-[(4-hydroxy-3-{[(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}phenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol
Traditional Name(1R)-1-[(4-hydroxy-3-{[(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy}phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
CAS Registry NumberNot Available
SMILES
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C2=C1C([H])=C(OC1=C(O[H])C([H])=C([H])C(=C1[H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C3=C1C([H])=C(O[H])C(OC([H])([H])[H])=C3[H])C(OC([H])([H])[H])=C2[H]
InChI Identifier
InChI=1S/C36H40N2O6/c1-37-14-12-25-19-35(43-4)36(21-28(25)29(37)15-22-5-8-26(39)9-6-22)44-34-17-23(7-10-31(34)40)16-30-27-20-32(41)33(42-3)18-24(27)11-13-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/t29-,30-/m1/s1
InChI KeyLGVYPRNEMBNCBW-LOYHVIPDSA-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
Nelumbo nuciferaJEOL database
    • Itoh, A., et al, Chem. Pharm. Bull. 59, 947 (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
logP5.13ALOGPS
logP5.7ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)8.83ChemAxon
pKa (Strongest Basic)8.23ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.86 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity172.95 m³·mol⁻¹ChemAxon
Polarizability64.8 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53493286
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Itoh, A., et al. (2011). Itoh, A., et al, Chem. Pharm. Bull. 59, 947 (2011). Chem. Pharm. Bull..