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Record Information
Version1.0
Created at2021-01-06 06:55:18 UTC
Updated at2021-07-15 17:36:53 UTC
NP-MRD IDNP0021640
Secondary Accession NumbersNone
Natural Product Identification
Common NameDeoxynybomycin
Provided ByNPAtlasNPAtlas Logo
Description Deoxynybomycin is found in Streptomyces sp. It was first documented in 1970 (PMID: 5460278). Based on a literature review very few articles have been published on Deoxynybomycin.
Structure
Data?1624506893
SynonymsNot Available
Chemical FormulaC16H14N2O3
Average Mass282.2990 Da
Monoisotopic Mass282.10044 Da
IUPAC Name3,6,10-trimethyl-15-oxa-3,13-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1,5,7,9(16),10-pentaene-4,12-dione
Traditional Name3,6,10-trimethyl-15-oxa-3,13-diazatetracyclo[7.6.1.0^{2,7}.0^{13,16}]hexadeca-1,5,7,9(16),10-pentaene-4,12-dione
CAS Registry NumberNot Available
SMILES
CN1C(=O)C=C(C)C2=CC3=C4N(COC4=C12)C(=O)C=C3C
InChI Identifier
InChI=1S/C16H14N2O3/c1-8-4-12(19)17(3)14-10(8)6-11-9(2)5-13(20)18-7-21-16(14)15(11)18/h4-6H,7H2,1-3H3
InChI KeySBTFHJGTXHMDPR-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
Streptomyces sp.NPAtlas
Species Where Detected
Species NameSourceReference
Streptomyces hyalinum n. sp.KNApSAcK Database
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
logP1.03ALOGPS
logP1.33ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area49.85 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity78.6 m³·mol⁻¹ChemAxon
Polarizability29.66 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA004077
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00018789
Chemspider ID147547
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound168675
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Naganawa H, Wakashiro T, Yagi A, Kondo S, Takita T: Deoxynybomycin from a streptomyces. J Antibiot (Tokyo). 1970 Jul;23(7):365-8. doi: 10.7164/antibiotics.23.365. [PubMed:5460278 ]