Np mrd loader

Record Information
Version2.0
Created at2021-01-05 22:34:46 UTC
Updated at2021-07-15 17:13:37 UTC
NP-MRD IDNP0013117
Secondary Accession NumbersNone
Natural Product Identification
Common NameLynamicin G
Provided ByNPAtlasNPAtlas Logo
Description Lynamicin G is found in Streptomyces. Based on a literature review very few articles have been published on 2,5-dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methyl-1H-pyrrole-2,5-dicarboxylate.
Structure
Thumb
Synonyms
ValueSource
2,5-Dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methyl-1H-pyrrole-2,5-dicarboxylic acidGenerator
Chemical FormulaC25H19Cl2N3O4
Average Mass496.3400 Da
Monoisotopic Mass495.07526 Da
IUPAC Name2,5-dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methyl-1H-pyrrole-2,5-dicarboxylate
Traditional Name2,5-dimethyl 3,4-bis(5-chloro-1H-indol-3-yl)-1-methylpyrrole-2,5-dicarboxylate
CAS Registry NumberNot Available
SMILES
COC(=O)C1=C(C2=CNC3=C2C=C(Cl)C=C3)C(C2=CNC3=C2C=C(Cl)C=C3)=C(N1C)C(=O)OC
InChI Identifier
InChI=1S/C25H19Cl2N3O4/c1-30-22(24(31)33-2)20(16-10-28-18-6-4-12(26)8-14(16)18)21(23(30)25(32)34-3)17-11-29-19-7-5-13(27)9-15(17)19/h4-11,28-29H,1-3H3
InChI KeyHDSWTZRUKHSYDF-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
StreptomycesNPAtlas
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
logP5.47ALOGPS
logP5.82ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)14.68ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area89.11 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity131.57 m³·mol⁻¹ChemAxon
Polarizability50.21 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA011378
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID58114436
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound118712025
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References