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Record Information
Version2.0
Created at2022-09-10 03:12:48 UTC
Updated at2022-09-10 03:12:48 UTC
NP-MRD IDNP0294595
Secondary Accession NumbersNone
Natural Product Identification
Common Name9-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-13-ium-13-olate
Description9-Hydroxy-7,13λ⁵-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]Heptadecane-6,13-dione belongs to the class of organic compounds known as matrine alkaloids. These are lupin alkaloids with a structure based on the matrine skeleton, a four-ring skeleton that based on a saturated dipyrido[2,1-f:3',2',1'-Ij][1,6]naphthyridin-10-one skeleton. 9-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-13-ium-13-olate is found in Sophora flavescens and Sophora tonkinensis. 9-Hydroxy-7,13λ⁵-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]Heptadecane-6,13-dione is a strong basic compound (based on its pKa).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC15H24N2O3
Average Mass280.3680 Da
Monoisotopic Mass280.17869 Da
IUPAC Name9-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-13-ium-13-olate
Traditional Name9-hydroxy-6-oxo-7,13-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadecan-13-ium-13-olate
CAS Registry NumberNot Available
SMILES
OC12CCC[N+]3([O-])CCCC(C4CCCC(=O)N4C1)C23
InChI Identifier
InChI=1S/C15H24N2O3/c18-13-6-1-5-12-11-4-2-8-17(20)9-3-7-15(19,14(11)17)10-16(12)13/h11-12,14,19H,1-10H2
InChI KeyANLHCMIGMWZZOT-UHFFFAOYSA-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
Sophora flavescensLOTUS Database
Sophora tonkinensisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as matrine alkaloids. These are lupin alkaloids with a structure based on the matrine skeleton, a four-ring skeleton that based on a saturated dipyrido[2,1-f:3',2',1'-Ij][1,6]naphthyridin-10-one skeleton.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassLupin alkaloids
Sub ClassMatrine alkaloids
Direct ParentMatrine alkaloids
Alternative Parents
Substituents
  • Matrine
  • Quinolizidinone
  • Diazanaphthalene
  • Naphthyridine
  • Quinolizidine
  • Delta-lactam
  • Piperidinone
  • Piperidine
  • Trialkyl amine oxide
  • Tertiary alcohol
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Lactam
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid derivative
  • N-oxide
  • Trisubstituted n-oxide
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alcohol
  • Carbonyl group
  • Organic zwitterion
  • 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
logP-0.61ALOGPS
logP-0.86ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)12.57ChemAxon
pKa (Strongest Basic)3.44ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.6 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity74.74 m³·mol⁻¹ChemAxon
Polarizability30.3 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 Compound285668
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]