Np mrd loader

Record Information
Version1.0
Created at2020-12-09 06:35:14 UTC
Updated at2021-07-15 17:02:26 UTC
NP-MRD IDNP0009147
Secondary Accession NumbersNone
Natural Product Identification
Common NameMarinopyrrole D
Provided ByNPAtlasNPAtlas Logo
Description Marinopyrrole D is found in Streptomyces sp. CNQ-418. It was first documented in 2010 (PMID: 20405892). Based on a literature review very few articles have been published on 4-chloro-2-[4,4',5,5'-tetrachloro-2'-(2-hydroxybenzoyl)-1'H-[1,3'-bipyrrole]-2-carbonyl]phenol.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC22H11Cl5N2O4
Average Mass544.5900 Da
Monoisotopic Mass541.91615 Da
IUPAC Name4-chloro-2-[4,4',5,5'-tetrachloro-2'-(2-hydroxybenzoyl)-1'H-[1,3'-bipyrrole]-2-carbonyl]phenol
Traditional Name4-chloro-2-[4,4',5,5'-tetrachloro-2'-(2-hydroxybenzoyl)-1'H-[1,3'-bipyrrole]-2-carbonyl]phenol
CAS Registry NumberNot Available
SMILES
OC1=CC=CC=C1C(=O)C1=C(N2C(Cl)=C(Cl)C=C2C(=O)C2=C(O)C=CC(Cl)=C2)C(Cl)=C(Cl)N1
InChI Identifier
InChI=1S/C22H11Cl5N2O4/c23-9-5-6-15(31)11(7-9)19(32)13-8-12(24)22(27)29(13)18-16(25)21(26)28-17(18)20(33)10-3-1-2-4-14(10)30/h1-8,28,30-31H
InChI KeyMAWRMNHXMWZATN-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
Streptomyces sp. CNQ-418NPAtlas
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl-phenylketones
Alternative Parents
Substituents
  • Aryl-phenylketone
  • Benzoyl
  • 4-halophenol
  • 4-chlorophenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Chlorobenzene
  • Halobenzene
  • Phenol
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Benzenoid
  • Substituted pyrrole
  • Heteroaromatic compound
  • Vinylogous amide
  • Vinylogous acid
  • Pyrrole
  • Organoheterocyclic compound
  • Azacycle
  • Organohalogen compound
  • Organic nitrogen compound
  • Organochloride
  • Organonitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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
logP6.47ALOGPS
logP7.92ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)6.43ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area95.32 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity139.46 m³·mol⁻¹ChemAxon
Polarizability49.46 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA013395
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID26324642
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound46221632
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Hughes CC, Kauffman CA, Jensen PR, Fenical W: Structures, reactivities, and antibiotic properties of the marinopyrroles A-F. J Org Chem. 2010 May 21;75(10):3240-50. doi: 10.1021/jo1002054. [PubMed:20405892 ]