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Record Information
Version2.0
Created at2022-09-10 00:24:22 UTC
Updated at2022-09-10 00:24:23 UTC
NP-MRD IDNP0292732
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-{1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-6-oxo-1h,2h,3h,3ah,3bh,4h,5h,5ah,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl}-3-methylbut-2-enimidic acid
DescriptionPachysamine M belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. n-{1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-6-oxo-1h,2h,3h,3ah,3bh,4h,5h,5ah,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl}-3-methylbut-2-enimidic acid is found in Pachysandra axillaris. Pachysamine M is a very strong basic compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
N-{14-[1-(dimethylamino)ethyl]-2,15-dimethyl-6-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-5-yl}-3-methylbut-2-enimidateGenerator
Chemical FormulaC28H44N2O2
Average Mass440.6720 Da
Monoisotopic Mass440.34028 Da
IUPAC NameN-{14-[1-(dimethylamino)ethyl]-2,15-dimethyl-6-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-5-yl}-3-methylbut-2-enamide
Traditional NameN-{14-[1-(dimethylamino)ethyl]-2,15-dimethyl-6-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-4-en-5-yl}-3-methylbut-2-enamide
CAS Registry NumberNot Available
SMILES
CC(C1CCC2C3CCC4C(=O)C(NC(=O)C=C(C)C)=CCC4(C)C3CCC12C)N(C)C
InChI Identifier
InChI=1S/C28H44N2O2/c1-17(2)16-25(31)29-24-13-15-28(5)22-12-14-27(4)20(18(3)30(6)7)10-11-21(27)19(22)8-9-23(28)26(24)32/h13,16,18-23H,8-12,14-15H2,1-7H3,(H,29,31)
InChI KeyFPBGDMGTAHIUMI-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
Pachysandra axillarisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassOxosteroids
Direct ParentOxosteroids
Alternative Parents
Substituents
  • 22-azasteroid
  • Pregnane-skeleton
  • Pregnane-type alkaloid
  • Steroidal alkaloid
  • Oxosteroid
  • 4-oxosteroid
  • Azasteroid
  • Alkaloid or derivatives
  • Cyclohexenone
  • N-acyl-amine
  • Tertiary aliphatic amine
  • Tertiary amine
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Ketone
  • Carboxylic acid derivative
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Amine
  • Carbonyl group
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
logP5.01ALOGPS
logP5ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)13.13ChemAxon
pKa (Strongest Basic)9.6ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.41 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity133.42 m³·mol⁻¹ChemAxon
Polarizability53.88 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 Compound75244638
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]