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Record Information
Version1.0
Created at2021-01-05 19:17:22 UTC
Updated at2021-07-15 17:04:01 UTC
NP-MRD IDNP0009704
Secondary Accession NumbersNone
Natural Product Identification
Common NameJBIR-73
Provided ByNPAtlasNPAtlas Logo
Description JBIR-73 is found in Streptomyces sp. RI18. It was first documented in 2011 (PMID: 21224859). Based on a literature review very few articles have been published on [1-carboxy-2-(2-{[(2R)-6-carboxy-2-(3,4-dimethylpent-3-en-1-yl)-2-(methoxymethyl)-1,2,3,4-tetrahydroquinolin-3-yl]sulfanyl}-1H-imidazol-5-yl)ethyl]trimethylazanium.
Structure
Data?1621576117
Synonyms
ValueSource
[1-Carboxy-2-(2-{[(2R)-6-carboxy-2-(3,4-dimethylpent-3-en-1-yl)-2-(methoxymethyl)-1,2,3,4-tetrahydroquinolin-3-yl]sulphanyl}-1H-imidazol-5-yl)ethyl]trimethylazaniumGenerator
Chemical FormulaC28H41N4O5S
Average Mass545.7200 Da
Monoisotopic Mass545.27922 Da
IUPAC Name[(1S)-1-carboxy-2-(2-{[(2R,3S)-6-carboxy-2-(3,4-dimethylpent-3-en-1-yl)-2-(methoxymethyl)-1,2,3,4-tetrahydroquinolin-3-yl]sulfanyl}-1H-imidazol-5-yl)ethyl]trimethylazanium
Traditional Name[(1S)-1-carboxy-2-(2-{[(2R,3S)-6-carboxy-2-(3,4-dimethylpent-3-en-1-yl)-2-(methoxymethyl)-3,4-dihydro-1H-quinolin-3-yl]sulfanyl}-3H-imidazol-4-yl)ethyl]trimethylazanium
CAS Registry NumberNot Available
SMILES
COC[C@@]1(CCC(C)=C(C)C)NC2=C(CC1SC1=NC=C(CC(C(O)=O)[N+](C)(C)C)N1)C=C(C=C2)C(O)=O
InChI Identifier
InChI=1S/C28H40N4O5S/c1-17(2)18(3)10-11-28(16-37-7)24(13-20-12-19(25(33)34)8-9-22(20)31-28)38-27-29-15-21(30-27)14-23(26(35)36)32(4,5)6/h8-9,12,15,23-24,31H,10-11,13-14,16H2,1-7H3,(H2-,29,30,33,34,35,36)/p+1/t23?,24?,28-/m1/s1
InChI KeyYOBJSABMZUGORZ-IGSWUVHTSA-O
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
Streptomyces sp. RI18
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
logP1.89ALOGPS
logP-0.75ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)1.34ChemAxon
pKa (Strongest Basic)5.25ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area124.54 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity164.33 m³·mol⁻¹ChemAxon
Polarizability62.44 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 Compound52920658
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Motohashi K, Nagai A, Takagi M, Shin-ya K: Two novel benzastatin derivatives, JBIR-67 and JBIR-73, isolated from Streptomyces sp. RI18. J Antibiot (Tokyo). 2011 Mar;64(3):281-3. doi: 10.1038/ja.2010.169. Epub 2011 Jan 12. [PubMed:21224859 ]