Np mrd loader

Record Information
Version1.0
Created at2020-12-09 00:48:38 UTC
Updated at2021-07-15 16:46:52 UTC
NP-MRD IDNP0003608
Secondary Accession NumbersNone
Natural Product Identification
Common NameAureoquinone
Provided ByNPAtlasNPAtlas Logo
Description Aureoquinone is found in Aureobasidium sp. It was first documented in 2000 (PMID: 11213290). Based on a literature review very few articles have been published on 4,5,7,8-tetrahydroxy-3,6-dimethyl-1,2-dihydronaphthalene-1,2-dione (PMID: 18422912) (PMID: 16438511).
Structure
Data?1624573860
SynonymsNot Available
Chemical FormulaC12H10O6
Average Mass250.2060 Da
Monoisotopic Mass250.04774 Da
IUPAC Name4,5,7,8-tetrahydroxy-3,6-dimethyl-1,2-dihydronaphthalene-1,2-dione
Traditional Name4,5,7,8-tetrahydroxy-3,6-dimethylnaphthalene-1,2-dione
CAS Registry NumberNot Available
SMILES
CC1=C(O)C2=C(C(O)=C1O)C(=O)C(=O)C(C)=C2O
InChI Identifier
InChI=1S/C12H10O6/c1-3-7(13)5-6(11(17)9(3)15)12(18)10(16)4(2)8(5)14/h13-15,17H,1-2H3
InChI KeyDWESCCREDKEKQP-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
Aureobasidium 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
logP0.81ALOGPS
logP2.1ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)4.82ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area115.06 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity63.4 m³·mol⁻¹ChemAxon
Polarizability23.47 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA011588
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8258972
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10083434
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Berg A, Gorls H, Dorfelt H, Walther G, Schlegel B, Grafe U: Aureoquinone, a new protease inhibitor from Aureobasidium sp. J Antibiot (Tokyo). 2000 Nov;53(11):1293-5. doi: 10.7164/antibiotics.53.1293. [PubMed:11213290 ]
  2. Falkensammer B, Pleyer L, Ressler S, Berg A, Borg-von Zepelin M, Nagl M, Lass-Florl C, Speth C, Dierich MP, Wurzner R: Basidiomycete metabolites attenuate virulence properties of Candida albicans in vitro. Mycoses. 2008 Nov;51(6):505-14. doi: 10.1111/j.1439-0507.2008.01515.x. Epub 2008 Apr 16. [PubMed:18422912 ]
  3. Chai CL, Elix JA, Moore FK: Concise formal total synthesis of hybocarpone and related naturally occurring naphthazarins. J Org Chem. 2006 Feb 3;71(3):992-1001. doi: 10.1021/jo0519561. [PubMed:16438511 ]