Np mrd loader

Record Information
Version2.0
Created at2021-01-06 01:50:10 UTC
Updated at2021-07-15 17:24:16 UTC
NP-MRD IDNP0016995
Secondary Accession NumbersNone
Natural Product Identification
Common Name21,22-en-9-hydroxybafilomycin D
Provided ByNPAtlasNPAtlas Logo
Description 21,22-en-9-hydroxybafilomycin D is found in Streptomyces sp. HZP-2216E. 21,22-en-9-hydroxybafilomycin D was first documented in 2017 (PMID: 28923323).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC35H56O9
Average Mass620.8240 Da
Monoisotopic Mass620.39243 Da
IUPAC Name(3E,5Z,7R,8R,9R,10S,11Z,13Z,15S,16R)-16-[(3R,4S,7E,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-7-en-2-yl]-8,10-dihydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
Traditional Name(3E,5Z,7R,8R,9R,10S,11Z,13Z,15S,16R)-16-[(3R,4S,7E,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-7-en-2-yl]-8,10-dihydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CAS Registry NumberNot Available
SMILES
CO[C@H]1\C=C/C=C(C)\[C@@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C(\C)/C=C(OC)\C(=O)O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)C(=O)C\C=C(/C)[C@H](O)C(C)C
InChI Identifier
InChI=1S/C35H56O9/c1-19(2)30(37)22(5)15-16-27(36)24(7)33(40)26(9)34-28(42-10)14-12-13-21(4)31(38)25(8)32(39)23(6)17-20(3)18-29(43-11)35(41)44-34/h12-15,17-19,23-26,28,30-34,37-40H,16H2,1-11H3/b14-12-,20-17-,21-13-,22-15+,29-18+/t23-,24-,25+,26+,28+,30-,31-,32-,33+,34-/m1/s1
InChI KeyUFPCKJJATJLHFX-ZMVXFSAESA-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. HZP-2216ENPAtlas
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
logP3.99ALOGPS
logP4.19ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)13.88ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area142.75 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity176.87 m³·mol⁻¹ChemAxon
Polarizability68.72 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. Zhang X, Chen L, Chai W, Lian XY, Zhang Z: A unique indolizinium alkaloid streptopertusacin A and bioactive bafilomycins from marine-derived Streptomyces sp. HZP-2216E. Phytochemistry. 2017 Dec;144:119-126. doi: 10.1016/j.phytochem.2017.09.010. Epub 2017 Sep 17. [PubMed:28923323 ]