Np mrd loader

Record Information
Version1.0
Created at2021-01-06 08:26:32 UTC
Updated at2021-07-15 17:41:31 UTC
NP-MRD IDNP0023350
Secondary Accession NumbersNone
Natural Product Identification
Common NameIT-143-B
Provided ByNPAtlasNPAtlas Logo
DescriptionIT-143B is also known as it-143-b. IT-143-B is found in Streptomyces sp. It was first documented in 1996 (PMID: 8968401). Based on a literature review very few articles have been published on IT-143B.
Structure
Data?1624507313
Synonyms
ValueSource
IT-143-bMeSH
IT 143-bMeSH
Chemical FormulaC28H41NO4
Average Mass455.6390 Da
Monoisotopic Mass455.30356 Da
IUPAC Name2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11,13-pentamethylpentadeca-2,5,7,11,13-pentaen-1-yl]-5,6-dimethoxy-3-methyl-1,4-dihydropyridin-4-one
Traditional Name2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11,13-pentamethylpentadeca-2,5,7,11,13-pentaen-1-yl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one
CAS Registry NumberNot Available
SMILES
COC1=C(OC)C(=O)C(C)=C(C\C=C(/C)C\C=C\C(\C)=C\C(C)C(O)C(\C)=C\C(\C)=C\C)N1
InChI Identifier
InChI=1S/C28H41NO4/c1-10-18(2)16-21(5)25(30)22(6)17-20(4)13-11-12-19(3)14-15-24-23(7)26(31)27(32-8)28(29-24)33-9/h10-11,13-14,16-17,22,25,30H,12,15H2,1-9H3,(H,29,31)/b13-11+,18-10+,19-14+,20-17+,21-16+
InChI KeyQDBZGOIMALIBKV-JXOBDNEFSA-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.NPAtlas
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
logP5.24ALOGPS
logP5.59ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)10.35ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area67.79 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity153.58 m³·mol⁻¹ChemAxon
Polarizability55.71 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA017675
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8001011
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9825264
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Urakawa A, Sasaki T, Yoshida K, Otani T, Lei Y, Yun W: IT-143-A and B, novel piericidin-group antibiotics produced by Streptomyces sp. J Antibiot (Tokyo). 1996 Oct;49(10):1052-5. doi: 10.7164/antibiotics.49.1052. [PubMed:8968401 ]