Np mrd loader

Record Information
Version2.0
Created at2021-01-05 23:36:00 UTC
Updated at2021-07-15 17:17:17 UTC
NP-MRD IDNP0014434
Secondary Accession NumbersNone
Natural Product Identification
Common NameL-digitoxosyl-phenanthroviridin
Provided ByNPAtlasNPAtlas Logo
Description L-digitoxosyl-phenanthroviridin is found in Streptomyces venezuelae. L-digitoxosyl-phenanthroviridin was first documented in 2015 (PMID: 26203536). Based on a literature review very few articles have been published on 8-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1-hydroxy-3-methyl-7,12-dihydro-6-azatetraphene-7,12-dione.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC24H21NO7
Average Mass435.4320 Da
Monoisotopic Mass435.13180 Da
IUPAC Name8-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1-hydroxy-3-methyl-7,12-dihydro-6-azatetraphene-7,12-dione
Traditional Name8-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1-hydroxy-3-methyl-6-azatetraphene-7,12-dione
CAS Registry NumberNot Available
SMILES
C[C@@H]1O[C@H](C[C@@H](O)[C@H]1O)OC1=CC=CC2=C1C(=O)C1=C(C2=O)C2=C(O)C=C(C)C=C2C=N1
InChI Identifier
InChI=1S/C24H21NO7/c1-10-6-12-9-25-21-20(18(12)14(26)7-10)23(29)13-4-3-5-16(19(13)24(21)30)32-17-8-15(27)22(28)11(2)31-17/h3-7,9,11,15,17,22,26-28H,8H2,1-2H3/t11-,15+,17-,22-/m0/s1
InChI KeyRHJZSFGUTPCBSW-GAUMXTCASA-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 venezuelaeNPAtlas
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
logP2.19ALOGPS
logP2.66ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)8.45ChemAxon
pKa (Strongest Basic)0.99ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area126.18 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity113.17 m³·mol⁻¹ChemAxon
Polarizability45.81 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA016900
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID59003752
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122182600
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Robertson AW, Martinez-Farina CF, Syvitski RT, Jakeman DL: Characterization of l-Digitoxosyl-phenanthroviridin from Streptomyces venezuelae ISP5230. J Nat Prod. 2015 Aug 28;78(8):1942-8. doi: 10.1021/acs.jnatprod.5b00277. Epub 2015 Jul 23. [PubMed:26203536 ]