Np mrd loader

Record Information
Version2.0
Created at2022-09-10 04:53:54 UTC
Updated at2022-09-10 04:53:54 UTC
NP-MRD IDNP0295739
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl (1r,3r,4s,10s,14s,15r,17s,18s,19r)-17,19-dihydroxy-14,18-dimethyl-12-azahexacyclo[10.6.1.1¹,⁴.0¹⁰,¹⁸.0¹⁵,¹⁹.0⁷,²⁰]icos-7(20)-ene-3-carboxylate
DescriptionMethyl (1R,3R,4S,10S,14S,15R,17S,18S,19R)-17,19-dihydroxy-14,18-dimethyl-12-azahexacyclo[10.6.1.1¹,⁴.0¹⁰,¹⁸.0¹⁵,¹⁹.0⁷,²⁰]Icos-7(20)-ene-3-carboxylate belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom. methyl (1r,3r,4s,10s,14s,15r,17s,18s,19r)-17,19-dihydroxy-14,18-dimethyl-12-azahexacyclo[10.6.1.1¹,⁴.0¹⁰,¹⁸.0¹⁵,¹⁹.0⁷,²⁰]icos-7(20)-ene-3-carboxylate is found in Daphniphyllum macropodum. Based on a literature review very few articles have been published on methyl (1R,3R,4S,10S,14S,15R,17S,18S,19R)-17,19-dihydroxy-14,18-dimethyl-12-azahexacyclo[10.6.1.1¹,⁴.0¹⁰,¹⁸.0¹⁵,¹⁹.0⁷,²⁰]Icos-7(20)-ene-3-carboxylate.
Structure
Thumb
Synonyms
ValueSource
Methyl (1R,3R,4S,10S,14S,15R,17S,18S,19R)-17,19-dihydroxy-14,18-dimethyl-12-azahexacyclo[10.6.1.1,.0,.0,.0,]icos-7(20)-ene-3-carboxylic acidGenerator
Chemical FormulaC23H33NO4
Average Mass387.5200 Da
Monoisotopic Mass387.24096 Da
IUPAC Namemethyl (1R,3R,4S,10S,14S,15R,17S,18S,19R)-17,19-dihydroxy-14,18-dimethyl-12-azahexacyclo[10.6.1.1^{1,4}.0^{10,18}.0^{15,19}.0^{7,20}]icos-7(20)-ene-3-carboxylate
Traditional Namemethyl (1R,3R,4S,10S,14S,15R,17S,18S,19R)-17,19-dihydroxy-14,18-dimethyl-12-azahexacyclo[10.6.1.1^{1,4}.0^{10,18}.0^{15,19}.0^{7,20}]icos-7(20)-ene-3-carboxylate
CAS Registry NumberNot Available
SMILES
COC(=O)[C@@H]1C[C@@]23C4=C(CC[C@@H]14)CC[C@@H]1CN4C[C@@H](C)[C@@H](C[C@H](O)[C@]21C)[C@@]34O
InChI Identifier
InChI=1S/C23H33NO4/c1-12-10-24-11-14-6-4-13-5-7-15-16(20(26)28-3)9-22(19(13)15)21(14,2)18(25)8-17(12)23(22,24)27/h12,14-18,25,27H,4-11H2,1-3H3/t12-,14-,15+,16-,17-,18+,21-,22-,23-/m1/s1
InChI KeyVSUPHZOFQVOSCQ-LTGXOXBDSA-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
Daphniphyllum macropodumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzaspirodecane derivatives
Sub ClassNot Available
Direct ParentAzaspirodecane derivatives
Alternative Parents
Substituents
  • Azaspirodecane
  • Indolizidine
  • Indole or derivatives
  • N-alkylpyrrolidine
  • Piperidine
  • Methyl ester
  • Pyrrolidine
  • Cyclic alcohol
  • Secondary alcohol
  • Hemiaminal
  • Carboxylic acid ester
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Alkanolamine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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
logP1.66ChemAxon
pKa (Strongest Acidic)12.61ChemAxon
pKa (Strongest Basic)10.42ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area70 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity105.52 m³·mol⁻¹ChemAxon
Polarizability42.97 ųChemAxon
Number of Rings6ChemAxon
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 Compound162860560
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]