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Record Information
Version1.0
Created at2020-12-09 00:31:40 UTC
Updated at2021-07-15 16:45:45 UTC
NP-MRD IDNP0003190
Secondary Accession NumbersNone
Natural Product Identification
Common NameAsperparaline B
Provided ByNPAtlasNPAtlas Logo
Description Asperparaline B is found in Aspergillus. It was first documented in 2000 (PMID: 10705455). Based on a literature review very few articles have been published on (1'R,3S,3'S,7'S,12'S)-5-hydroxy-4',4',12',14'-tetramethyl-2,4-dihydro-9',14'-diazaspiro[pyrrole-3,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]Tetradecane]-2,13'-dione.
Structure
Data?1624573753
SynonymsNot Available
Chemical FormulaC19H27N3O3
Average Mass345.4430 Da
Monoisotopic Mass345.20524 Da
IUPAC Name(1'R,3S,3'S,7'S,12'S)-4',4',12',14'-tetramethyl-9',14'-diazaspiro[pyrrolidine-3,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-2,5,13'-trione
Traditional Name(1'R,3S,3'S,7'S,12'S)-4',4',12',14'-tetramethyl-9',14'-diazaspiro[pyrrolidine-3,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-2,5,13'-trione
CAS Registry NumberNot Available
SMILES
C[C@H]1CCN2C[C@]34C[C@]5(CC(=O)NC5=O)C(C)(C)[C@@H]3C[C@]12C(=O)N4C
InChI Identifier
InChI=1S/C19H27N3O3/c1-11-5-6-22-10-18-9-17(8-13(23)20-14(17)24)16(2,3)12(18)7-19(11,22)15(25)21(18)4/h11-12H,5-10H2,1-4H3,(H,20,23,24)/t11-,12-,17-,18+,19+/m0/s1
InChI KeyLXDQBSJJUVATBH-IAEISPRFSA-N
Spectra
Spectrum TypeDescriptionDepositor IDDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
Species
Species of Origin
Species NameSourceReference
Aspergillus
Chemical Taxonomy
ClassificationNot classified
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
logP1.35ALOGPS
logP0.0059ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)10.14ChemAxon
pKa (Strongest Basic)8.81ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area69.72 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity91.26 m³·mol⁻¹ChemAxon
Polarizability36.71 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA007196
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 Compound101007632
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Hayashi H, Nishimoto Y, Akiyama K, Nozaki H: New paralytic alkaloids, asperparalines A, B and C, from Aspergillus japonicus JV-23. Biosci Biotechnol Biochem. 2000 Jan;64(1):111-5. doi: 10.1271/bbb.64.111. [PubMed:10705455 ]