Np mrd loader

Record Information
Version2.0
Created at2022-09-07 14:57:55 UTC
Updated at2022-09-07 14:57:55 UTC
NP-MRD IDNP0251697
Secondary Accession NumbersNone
Natural Product Identification
Common Name8-[(3r)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3h,4h-naphtho[2,3-c]pyran-8-yl]-10-hydroxy-7-methoxy-3-methylcyclohexa[g]isochromene-1,6,9-trione
Description3,4-Dehydroviomellein belongs to the class of organic compounds known as isochromanequinones. These are polycyclic compounds containing an isochromanequinone, which is structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton. Based on a literature review very few articles have been published on 3,4-Dehydroviomellein.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC30H22O11
Average Mass558.4950 Da
Monoisotopic Mass558.11621 Da
IUPAC Name8-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-1H,3H,4H-naphtho[2,3-c]pyran-8-yl]-10-hydroxy-7-methoxy-3-methyl-1H,6H,9H-cyclohexa[g]isochromene-1,6,9-trione
Traditional Name8-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3H,4H-naphtho[2,3-c]pyran-8-yl]-10-hydroxy-7-methoxy-3-methylcyclohexa[g]isochromene-1,6,9-trione
CAS Registry NumberNot Available
SMILES
COC1=C(C(O)=C2C(O)=C3C(=O)O[C@H](C)CC3=CC2=C1)C1=C(OC)C(=O)C2=C(C(O)=C3C(=O)OC(C)=CC3=C2)C1=O
InChI Identifier
InChI=1S/C30H22O11/c1-10-5-12-7-14-9-16(38-3)21(25(33)17(14)24(32)18(12)29(36)40-10)22-27(35)20-15(23(31)28(22)39-4)8-13-6-11(2)41-30(37)19(13)26(20)34/h6-10,32-34H,5H2,1-4H3/t10-/m1/s1
InChI KeyXTLVOMKJTYVAQE-SNVBAGLBSA-N
Experimental Spectra
Not Available
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
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isochromanequinones. These are polycyclic compounds containing an isochromanequinone, which is structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsochromanequinones
Sub ClassNot Available
Direct ParentIsochromanequinones
Alternative Parents
Substituents
  • Isochromanequinone
  • Naphthopyranone
  • Naphthopyran
  • Naphthoquinone
  • Isocoumarin
  • 1-naphthol
  • Benzopyran
  • Isochromane
  • Naphthalene
  • 2-benzopyran
  • Anisole
  • Phenol ether
  • Quinone
  • Aryl ketone
  • Pyranone
  • Phenol
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Benzenoid
  • Pyran
  • Vinylogous acid
  • Vinylogous ester
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Ketone
  • Lactone
  • Ether
  • Carboxylic acid derivative
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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
logP5.17ChemAxon
pKa (Strongest Acidic)7.3ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area165.89 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity147.21 m³·mol⁻¹ChemAxon
Polarizability56.65 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
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 Compound101305708
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]