Np mrd loader

Record Information
Version2.0
Created at2022-09-06 14:40:22 UTC
Updated at2022-09-06 14:40:22 UTC
NP-MRD IDNP0233170
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-[(3s)-1-[(2r)-2-hydroxy-2-phenylethyl]-2,6-dioxopiperidin-3-yl]ethanimidic acid
DescriptionCordiarimide B belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. n-[(3s)-1-[(2r)-2-hydroxy-2-phenylethyl]-2,6-dioxopiperidin-3-yl]ethanimidic acid was first documented in 2010 (PMID: 20384317). Based on a literature review very few articles have been published on Cordiarimide B.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC15H18N2O4
Average Mass290.3190 Da
Monoisotopic Mass290.12666 Da
IUPAC NameN-[(3S)-1-[(2R)-2-hydroxy-2-phenylethyl]-2,6-dioxopiperidin-3-yl]ethanimidic acid
Traditional NameN-[(3S)-1-[(2R)-2-hydroxy-2-phenylethyl]-2,6-dioxopiperidin-3-yl]ethanimidic acid
CAS Registry NumberNot Available
SMILES
CC(O)=N[C@H]1CCC(=O)N(C[C@H](O)C2=CC=CC=C2)C1=O
InChI Identifier
InChI=1S/C15H18N2O4/c1-10(18)16-12-7-8-14(20)17(15(12)21)9-13(19)11-5-3-2-4-6-11/h2-6,12-13,19H,7-9H2,1H3,(H,16,18)/t12-,13-/m0/s1
InChI KeyYQYLRDKSRBISRH-STQMWFEESA-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids and derivatives
Alternative Parents
Substituents
  • N-acyl-alpha amino acid or derivatives
  • Piperidinedione
  • Delta-lactam
  • Piperidinone
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxylic acid imide, n-substituted
  • Piperidine
  • Acetamide
  • Carboxylic acid imide
  • Dicarboximide
  • Carboxamide group
  • Lactam
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Azacycle
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Alcohol
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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
logP0.43ChemAxon
pKa (Strongest Acidic)5.79ChemAxon
pKa (Strongest Basic)1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area90.2 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity75.47 m³·mol⁻¹ChemAxon
Polarizability28.98 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 ID24671604
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound46887933
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Parks J, Gyeltshen T, Prachyawarakorn V, Mahidol C, Ruchirawat S, Kittakoop P: Glutarimide alkaloids and a terpenoid benzoquinone from Cordia globifera. J Nat Prod. 2010 May 28;73(5):992-4. doi: 10.1021/np100078s. [PubMed:20384317 ]
  2. LOTUS database [Link]