Np mrd loader

Record Information
Version1.0
Created at2021-01-06 06:04:33 UTC
Updated at2021-07-15 17:34:19 UTC
NP-MRD IDNP0020687
Secondary Accession NumbersNone
Natural Product Identification
Common NamePyonitrin B
Provided ByNPAtlasNPAtlas Logo
Description Pyonitrin B is found in Pseudomonas protegens. It was first documented in 2019 (PMID: 31600443). Based on a literature review very few articles have been published on 2-(4-{1-chloro-3H-pyrrolo[2,3-c]quinolin-4-yl}-1,3-thiazol-2-yl)phenol.
Structure
Data?1624571925
SynonymsNot Available
Chemical FormulaC20H12ClN3OS
Average Mass377.8500 Da
Monoisotopic Mass377.03896 Da
IUPAC Name2-(4-{1-chloro-3H-pyrrolo[2,3-c]quinolin-4-yl}-1,3-thiazol-2-yl)phenol
Traditional Name2-(4-{1-chloro-3H-pyrrolo[2,3-c]quinolin-4-yl}-1,3-thiazol-2-yl)phenol
CAS Registry NumberNot Available
SMILES
OC1=CC=CC=C1C1=NC(=CS1)C1=NC2=CC=CC=C2C2=C1NC=C2Cl
InChI Identifier
InChI=1S/C20H12ClN3OS/c21-13-9-22-19-17(13)11-5-1-3-7-14(11)23-18(19)15-10-26-20(24-15)12-6-2-4-8-16(12)25/h1-10,22,25H
InChI KeyXBMMXHKKPWDRNN-UHFFFAOYSA-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
Pseudomonas protegensNPAtlas
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
logP5.75ALOGPS
logP5.63ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)8.8ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area61.8 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity112.55 m³·mol⁻¹ChemAxon
Polarizability40 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA025609
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 Compound146682098
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Mevers E, Sauri J, Helfrich EJN, Henke M, Barns KJ, Bugni TS, Andes D, Currie CR, Clardy J: Pyonitrins A-D: Chimeric Natural Products Produced by Pseudomonas protegens. J Am Chem Soc. 2019 Oct 30;141(43):17098-17101. doi: 10.1021/jacs.9b09739. Epub 2019 Oct 16. [PubMed:31600443 ]