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Record Information
Version2.0
Created at2021-01-05 23:36:09 UTC
Updated at2021-07-15 17:17:17 UTC
NP-MRD IDNP0014438
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,8-dimethoxy-1,6-dimethoxycarbonyl-xanthen-9-one
Provided ByNPAtlasNPAtlas Logo
Description 2,8-dimethoxy-1,6-dimethoxycarbonyl-xanthen-9-one is found in Alternaria. 2,8-dimethoxy-1,6-dimethoxycarbonyl-xanthen-9-one was first documented in 2015 (PMID: 26204946). Based on a literature review very few articles have been published on 2,8-dimethoxy-1,6-dimethoxycarbonyl-xanthen-9-one.
Structure
Thumb
Synonyms
ValueSource
1,6-Dimethyl 2,8-dimethoxy-9-oxo-9H-xanthene-1,6-dicarboxylic acidGenerator
Chemical FormulaC19H16O8
Average Mass372.3290 Da
Monoisotopic Mass372.08452 Da
IUPAC Name1,6-dimethyl 2,8-dimethoxy-9-oxo-9H-xanthene-1,6-dicarboxylate
Traditional Name1,6-dimethyl 2,8-dimethoxy-9-oxoxanthene-1,6-dicarboxylate
CAS Registry NumberNot Available
SMILES
COC(=O)C1=CC2=C(C(OC)=C1)C(=O)C1=C(O2)C=CC(OC)=C1C(=O)OC
InChI Identifier
InChI=1S/C19H16O8/c1-23-10-5-6-11-15(16(10)19(22)26-4)17(20)14-12(24-2)7-9(18(21)25-3)8-13(14)27-11/h5-8H,1-4H3
InChI KeyJJGQDIBMHJAORS-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
AlternariaNPAtlas
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
logP2.22ALOGPS
logP2.65ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area97.36 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity93.79 m³·mol⁻¹ChemAxon
Polarizability37.92 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA004631
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID35517144
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139584386
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Wang J, Ding W, Wang R, Du Y, Liu H, Kong X, Li C: Identification and Bioactivity of Compounds from the Mangrove Endophytic Fungus Alternaria sp. Mar Drugs. 2015 Jul 20;13(7):4492-504. doi: 10.3390/md13074492. [PubMed:26204946 ]