Np mrd loader

Record Information
Version2.0
Created at2024-04-22 23:59:12 UTC
Updated at2024-09-16 20:03:33 UTC
NP-MRD IDNP0332832
Natural Product DOIhttps://doi.org/10.57994/2106
Secondary Accession NumbersNone
Natural Product Identification
Common Namenorvicanicin
Description5,13-Dichloro-6,14-dihydroxy-4,7,12,15-tetramethyl-2,9-dioxatricyclo[9.4.0.0³,⁸]Pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). 5,13-Dichloro-6,14-dihydroxy-4,7,12,15-tetramethyl-2,9-dioxatricyclo[9.4.0.0³,⁸]Pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC17H14Cl2O5
Average Mass369.1900 Da
Monoisotopic Mass368.02183 Da
IUPAC Name5,13-dichloro-6,14-dihydroxy-4,7,12,15-tetramethyl-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
Traditional Name5,13-dichloro-6,14-dihydroxy-4,7,12,15-tetramethyl-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one
CAS Registry NumberNot Available
SMILES
CC1=C(O)C(Cl)=C(C)C2=C1OC(=O)C1=C(C)C(Cl)=C(O)C(C)=C1O2
InChI Identifier
InChI=1S/C17H14Cl2O5/c1-5-9-14(7(3)12(20)10(5)18)23-15-6(2)11(19)13(21)8(4)16(15)24-17(9)22/h20-21H,1-4H3
InChI KeyJGXRBDRZSIWUMA-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)Not AvailableUniversité de RennesSolenn Ferron2024-04-23View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 500 MHz, C3D6O, experimental)Not AvailableUniversité de RennesSolenn Ferron2024-04-23View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C3D6O, experimental)Not AvailableUniversité de RennesSolenn Ferron2024-04-23View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, C3D6O, experimental)Not AvailableUniversité de RennesSolenn Ferron2024-04-22View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500.12300072, C3D6O, simulated)solenn.ferron@univ-rennes.frUniversité de RennesSolenn2024-04-22View Spectrum
Species
Species of Origin
Species NameSourceReference
flavicans
      Not Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassDepsides and depsidones
Sub ClassNot Available
Direct ParentDepsides and depsidones
Alternative Parents
Substituents
  • Depsidone
  • Diaryl ether
  • 2-halophenol
  • 1,4-dioxepine
  • Phenol
  • Dioxepine
  • Aryl chloride
  • Aryl halide
  • Benzenoid
  • Carboxylic acid ester
  • Lactone
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Organochloride
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organohalogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP4.8ALOGPS
logP5.62ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)7.13ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.99 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity91.78 m³·mol⁻¹ChemAxon
Polarizability35.94 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound90474146
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available