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Record Information
Version2.0
Created at2021-01-06 06:53:34 UTC
Updated at2021-07-15 17:36:48 UTC
NP-MRD IDNP0021609
Secondary Accession NumbersNone
Natural Product Identification
Common NamePolyoxin J
Provided ByNPAtlasNPAtlas Logo
Description Polyoxin J is found in Streptomyces and Streptomyces cacaoi. Based on a literature review very few articles have been published on Polyoxin J.
Structure
Data?1624506884
Synonyms
ValueSource
(2S)-2-{[(2S,3S,4S)-2-amino-1,3,4-trihydroxy-5-(C-hydroxycarbonimidoyloxy)pentylidene]amino}-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]acetateGenerator
Chemical FormulaC17H25N5O12
Average Mass491.4100 Da
Monoisotopic Mass491.14997 Da
IUPAC Name(2S)-2-[(2S,3S,4S)-2-amino-5-(carbamoyloxy)-3,4-dihydroxypentanamido]-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]acetic acid
Traditional Name(S)-[(2S,3S,4S)-2-amino-5-(carbamoyloxy)-3,4-dihydroxypentanamido][(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]acetic acid
CAS Registry NumberNot Available
SMILES
CC1=CN([C@@H]2O[C@H]([C@H](NC(=O)[C@@H](N)[C@H](O)[C@@H](O)COC(N)=O)C(O)=O)[C@@H](O)[C@H]2O)C(=O)NC1=O
InChI Identifier
InChI=1S/C17H25N5O12/c1-4-2-22(17(32)21-12(4)27)14-10(26)9(25)11(34-14)7(15(29)30)20-13(28)6(18)8(24)5(23)3-33-16(19)31/h2,5-11,14,23-26H,3,18H2,1H3,(H2,19,31)(H,20,28)(H,29,30)(H,21,27,32)/t5-,6-,7-,8+,9-,10+,11+,14+/m0/s1
InChI KeyMUIVXLDDXLZVGN-YVKGXWRCSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
StreptomycesNPAtlas
Streptomyces cacaoiLOTUS Database
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
logP-2.3ALOGPS
logP-7.4ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)3.08ChemAxon
pKa (Strongest Basic)7.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area284.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity103 m³·mol⁻¹ChemAxon
Polarizability44.25 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA024649
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9191644
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11016459
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References