Np mrd loader

Record Information
Version2.0
Created at2021-01-06 00:28:04 UTC
Updated at2021-07-15 17:19:33 UTC
NP-MRD IDNP0015291
Secondary Accession NumbersNone
Natural Product Identification
Common NameUlbactin G
Provided ByNPAtlasNPAtlas Logo
Description Ulbactin G is found in Brevibacillus sp. Ulbactin G was first documented in 2016 (PMID: 26998643). Based on a literature review very few articles have been published on (1R,2R,5S,8R)-5-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-11-methyl-4,10-dithia-6,11-diazatricyclo[6.2.1.0²,⁶]Undecan-7-one.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC17H19N3O2S3
Average Mass393.5400 Da
Monoisotopic Mass393.06394 Da
IUPAC Name(1R,2R,5S,8R)-5-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-11-methyl-4,10-dithia-6,11-diazatricyclo[6.2.1.0^{2,6}]undecan-7-one
Traditional Name(1R,2R,5S,8R)-5-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-11-methyl-4,10-dithia-6,11-diazatricyclo[6.2.1.0^{2,6}]undecan-7-one
CAS Registry NumberNot Available
SMILES
CN1[C@@H]2SC[C@H]1C(=O)N1[C@@H]2CS[C@H]1[C@H]1CSC(=N1)C1=CC=CC=C1O
InChI Identifier
InChI=1S/C17H19N3O2S3/c1-19-11-7-25-17(19)12-8-24-16(20(12)15(11)22)10-6-23-14(18-10)9-4-2-3-5-13(9)21/h2-5,10-12,16-17,21H,6-8H2,1H3/t10-,11+,12-,16+,17-/m1/s1
InChI KeyKDVBIWXQJGCQHY-XTUVOZTNSA-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
Brevibacillus 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
logP1.38ALOGPS
logP3.1ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)10.62ChemAxon
pKa (Strongest Basic)4.47ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area56.14 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity104.65 m³·mol⁻¹ChemAxon
Polarizability39.39 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA008909
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78437305
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound137266807
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Igarashi Y, Asano D, Sawamura M, In Y, Ishida T, Imoto M: Ulbactins F and G, Polycyclic Thiazoline Derivatives with Tumor Cell Migration Inhibitory Activity from Brevibacillus sp. Org Lett. 2016 Apr 1;18(7):1658-61. doi: 10.1021/acs.orglett.6b00531. Epub 2016 Mar 21. [PubMed:26998643 ]