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Record Information
Version2.0
Created at2022-09-06 08:53:50 UTC
Updated at2022-09-06 08:53:50 UTC
NP-MRD IDNP0229012
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl (1s,12r,14s,15e,18s)-15-ethylidene-12-methoxy-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate
DescriptionMethyl (1S,12R,14S,15E,18S)-15-ethylidene-12-methoxy-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]Octadeca-3(11),4,6,8-tetraene-18-carboxylate belongs to the class of organic compounds known as vobasan alkaloids. These are alkaloids containing the vobasan skeleton. methyl (1s,12r,14s,15e,18s)-15-ethylidene-12-methoxy-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]octadeca-3(11),4,6,8-tetraene-18-carboxylate is found in Hunteria zeylanica. Based on a literature review very few articles have been published on methyl (1S,12R,14S,15E,18S)-15-ethylidene-12-methoxy-17-methyl-10,17-diazatetracyclo[12.3.1.0³,¹¹.0⁴,⁹]Octadeca-3(11),4,6,8-tetraene-18-carboxylate.
Structure
Thumb
Synonyms
ValueSource
Methyl (1S,12R,14S,15E,18S)-15-ethylidene-12-methoxy-17-methyl-10,17-diazatetracyclo[12.3.1.0,.0,]octadeca-3(11),4,6,8-tetraene-18-carboxylic acidGenerator
Chemical FormulaC22H28N2O3
Average Mass368.4770 Da
Monoisotopic Mass368.20999 Da
IUPAC Namemethyl (1S,12R,14S,15E,18S)-15-ethylidene-12-methoxy-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraene-18-carboxylate
Traditional Namemethyl (1S,12R,14S,15E,18S)-15-ethylidene-12-methoxy-17-methyl-10,17-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraene-18-carboxylate
CAS Registry NumberNot Available
SMILES
CO[C@@H]1C[C@H]2[C@@H]([C@H](CC3=C1NC1=CC=CC=C31)N(C)C\C2=C\C)C(=O)OC
InChI Identifier
InChI=1S/C22H28N2O3/c1-5-13-12-24(2)18-10-16-14-8-6-7-9-17(14)23-21(16)19(26-3)11-15(13)20(18)22(25)27-4/h5-9,15,18-20,23H,10-12H2,1-4H3/b13-5-/t15-,18+,19-,20+/m1/s1
InChI KeyFPYWPRHZJJOPJP-BHOIVNOISA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Hunteria zeylanicaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as vobasan alkaloids. These are alkaloids containing the vobasan skeleton.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassVobasan alkaloids
Sub ClassNot Available
Direct ParentVobasan alkaloids
Alternative Parents
Substituents
  • Vobasan skeleton
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Piperidinecarboxylic acid
  • Aralkylamine
  • Piperidine
  • Benzenoid
  • Heteroaromatic compound
  • Methyl ester
  • Pyrrole
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Tertiary aliphatic amine
  • Tertiary amine
  • Carboxylic acid derivative
  • Dialkyl ether
  • Ether
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Amine
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP2.89ChemAxon
pKa (Strongest Acidic)15.01ChemAxon
pKa (Strongest Basic)7.5ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.56 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity106.89 m³·mol⁻¹ChemAxon
Polarizability41.34 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 Compound44254519
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]