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Record Information
Version1.0
Created at2021-01-05 22:25:24 UTC
Updated at2021-07-15 17:12:58 UTC
NP-MRD IDNP0012877
Secondary Accession NumbersNone
Natural Product Identification
Common Name(+)-oxanthromicin
Provided ByNPAtlasNPAtlas Logo
Description (+)-oxanthromicin is found in Actinomadura sp. SCC 1646 and Streptomyces sp.. It was first documented in 2014 (PMID: 24875924). Based on a literature review very few articles have been published on Oxanthromicin.
Structure
Thumb
Synonyms
ValueSource
(10R)-10-{[(9R)-3-carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxo-9,10-dihydroanthracen-9-yl]peroxy}-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylateGenerator
OxanthromicinMeSH
Chemical FormulaC36H30O12
Average Mass654.6240 Da
Monoisotopic Mass654.17373 Da
IUPAC Name(10R)-10-{[(9R)-3-carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxo-9,10-dihydroanthracen-9-yl]peroxy}-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid
Traditional Name(10R)-10-{[(9R)-3-carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl]peroxy}-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1=CC=C2C(=C1O)C(=O)C1=C(C)C(C(O)=O)=C(O)C=C1[C@@]2(C)OO[C@]1(C)C2=CC(O)=C(C(O)=O)C(C)=C2C(=O)C2=C1C=CC(C)=C2O
InChI Identifier
InChI=1S/C36H30O12/c1-13-7-9-17-27(29(13)39)31(41)23-15(3)25(33(43)44)21(37)11-19(23)35(17,5)47-48-36(6)18-10-8-14(2)30(40)28(18)32(42)24-16(4)26(34(45)46)22(38)12-20(24)36/h7-12,37-40H,1-6H3,(H,43,44)(H,45,46)/t35-,36-/m0/s1
InChI KeyIEVJARSTOGQGJT-ZPGRZCPFSA-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
Actinomadura sp. SCC 1646Bacteria
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
logP4.33ALOGPS
logP9.34ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)2.2ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area208.12 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity173.2 m³·mol⁻¹ChemAxon
Polarizability65.36 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA003662
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00018578
Chemspider ID128974
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound146209
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Salim AA, Xiao X, Cho KJ, Piggott AM, Lacey E, Hancock JF, Capon RJ: Rare Streptomyces sp. polyketides as modulators of K-Ras localisation. Org Biomol Chem. 2014 Jul 21;12(27):4872-8. doi: 10.1039/c4ob00745j. [PubMed:24875924 ]