Np mrd loader

Record Information
Version2.0
Created at2022-04-27 22:26:41 UTC
Updated at2022-04-27 22:26:41 UTC
NP-MRD IDNP0050983
Secondary Accession NumbersNone
Natural Product Identification
Common NameGlaziovine
DescriptionSuavedol belongs to the class of organic compounds known as proaporphines. These are benzylisoquinoline derivatives characterized by the presence of a spirocyclohexane ring that can occur in various oxidation levels, from cyclohexadienone to cyclohexanol. Glaziovine is found in Aniba canelilla , Annona cherimola, Annona cherimolia, Annona purpurea , Antizoma angustifolia, Aristolochia chilensis, Berberis lycium, Cissampelos capensis, Corydalis claviculata, Litsea cubeba , Meconopsis cambrica, Nectandra membranacea, Nectandra salicifolia, Neolitsea konishii, Ocotea glaziovii, Ocotea lancifolia, Pachygone ovata, Pachygone ovata Miers, Stephania cephalantha, Stephania cepharantha Hayata and Xylopia parviflora . Based on a literature review very few articles have been published on Suavedol.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC18H19NO3
Average Mass297.3540 Da
Monoisotopic Mass297.13649 Da
IUPAC Name(4'R)-11'-hydroxy-10'-methoxy-5'-methyl-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0^{4,12}]dodecane]-1'(11'),2,5,8'(12'),9'-pentaen-4-one
Traditional Name(4'R)-11'-hydroxy-10'-methoxy-5'-methyl-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0^{4,12}]dodecane]-1'(11'),2,5,8'(12'),9'-pentaen-4-one
CAS Registry NumberNot Available
SMILES
COC1=CC2=C3[C@@H](CC4(C=CC(=O)C=C4)C3=C1O)N(C)CC2
InChI Identifier
InChI=1S/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3/t13-/m1/s1
InChI KeyPNJUPRNTSWJWAX-CYBMUJFWSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aniba canelillaPlant
Annona cherimolaLOTUS Database
Annona cherimoliaPlant
Annona purpureaPlant
Antizoma angustifoliaPlant
Aristolochia chilensisPlant
Berberis lyciumLOTUS Database
Cissampelos capensisLOTUS Database
Corydalis claviculataPlant
Litsea cubebaPlant
Meconopsis cambricaPlant
Nectandra membranaceaPlant
Nectandra salicifoliaPlant
Neolitsea konishiiPlant
Ocotea glazioviiPlant
Ocotea lancifoliaLOTUS Database
Pachygone ovataLOTUS Database
Pachygone ovata MiersPlant
Stephania cephalanthaLOTUS Database
Stephania cepharantha HayataPlant
Xylopia parvifloraPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as proaporphines. These are benzylisoquinoline derivatives characterized by the presence of a spirocyclohexane ring that can occur in various oxidation levels, from cyclohexadienone to cyclohexanol.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassProaporphines
Sub ClassNot Available
Direct ParentProaporphines
Alternative Parents
Substituents
  • Proaporphine
  • Tetrahydroisoquinoline
  • Indane
  • Anisole
  • Alkyl aryl ether
  • Aralkylamine
  • Benzenoid
  • Ketone
  • Tertiary amine
  • Cyclic ketone
  • Tertiary aliphatic amine
  • Ether
  • Azacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP1.86ALOGPS
logP2.31ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)9.84ChemAxon
pKa (Strongest Basic)7.46ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.77 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity87.79 m³·mol⁻¹ChemAxon
Polarizability32.12 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 IDC00001862
Chemspider ID390730
KEGG Compound IDC09457
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound442245
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available