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Record Information
Version2.0
Created at2022-09-07 03:56:45 UTC
Updated at2022-09-07 03:56:45 UTC
NP-MRD IDNP0243405
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1r,3s,5s)-3-[(1r)-1-hydroxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3h-pyridin-4-yl)ethyl]-1,5-dimethyl-4-oxocyclohexyl acetate
DescriptionUNII-UX3Y1I395S belongs to the class of organic compounds known as piperidinediones. Piperidinediones are compounds containing a piperidine ring which bears two ketones. (1r,3s,5s)-3-[(1r)-1-hydroxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3h-pyridin-4-yl)ethyl]-1,5-dimethyl-4-oxocyclohexyl acetate is found in Streptomyces pulveraceus. Based on a literature review very few articles have been published on UNII-UX3Y1I395S.
Structure
Thumb
Synonyms
ValueSource
AcetoxycycloheximideMeSH
Streptovitacin e-73MeSH
Chemical FormulaC17H25NO6
Average Mass339.3880 Da
Monoisotopic Mass339.16819 Da
IUPAC Name(1R,3S,5S)-3-[(1R)-1-hydroxy-2-(6-hydroxy-2-oxo-2,3,4,5-tetrahydropyridin-4-yl)ethyl]-1,5-dimethyl-4-oxocyclohexyl acetate
Traditional Name(1R,3S,5S)-3-[(1R)-1-hydroxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-4-yl)ethyl]-1,5-dimethyl-4-oxocyclohexyl acetate
CAS Registry NumberNot Available
SMILES
C[C@H]1C[C@](C)(C[C@@H]([C@H](O)CC2CC(O)=NC(=O)C2)C1=O)OC(C)=O
InChI Identifier
InChI=1S/C17H25NO6/c1-9-7-17(3,24-10(2)19)8-12(16(9)23)13(20)4-11-5-14(21)18-15(22)6-11/h9,11-13,20H,4-8H2,1-3H3,(H,18,21,22)/t9-,12-,13+,17+/m0/s1
InChI KeyUFDHNJJHPSGMFX-SQUSCZTCSA-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
Streptomyces pulveraceusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as piperidinediones. Piperidinediones are compounds containing a piperidine ring which bears two ketones.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassPiperidinones
Direct ParentPiperidinediones
Alternative Parents
Substituents
  • Piperidinedione
  • Delta-lactam
  • Carboxylic acid imide
  • Dicarboximide
  • Carboxylic acid imide, n-unsubstituted
  • Carboxylic acid ester
  • Ketone
  • Lactam
  • Secondary alcohol
  • Cyclic ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Azacycle
  • Organonitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organic nitrogen compound
  • Alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP0.32ChemAxon
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area113.26 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity84.32 m³·mol⁻¹ChemAxon
Polarizability35.5 ųChemAxon
Number of Rings2ChemAxon
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 ID66113
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73396
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]