Np mrd loader

Record Information
Version2.0
Created at2022-09-11 23:53:50 UTC
Updated at2022-09-11 23:53:51 UTC
NP-MRD IDNP0321603
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-hydroxy-2-[3-(2-hydroxy-3,5,5-trimethyl-6-oxocyclohexa-1,3-diene-1-carbonyl)-2,4-diphenylcyclobutanecarbonyl]-4,6,6-trimethylcyclohexa-2,4-dien-1-one
DescriptionAlpha-Diohobanin, also known as α-diohobanin, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 3-hydroxy-2-[3-(2-hydroxy-3,5,5-trimethyl-6-oxocyclohexa-1,3-diene-1-carbonyl)-2,4-diphenylcyclobutanecarbonyl]-4,6,6-trimethylcyclohexa-2,4-dien-1-one is found in Oreopteris quelpaertensis. Based on a literature review very few articles have been published on alpha-Diohobanin.
Structure
Thumb
Synonyms
ValueSource
a-DiohobaninGenerator
Α-diohobaninGenerator
Chemical FormulaC36H36O6
Average Mass564.6780 Da
Monoisotopic Mass564.25119 Da
IUPAC Name3-hydroxy-2-[3-(2-hydroxy-3,5,5-trimethyl-6-oxocyclohexa-1,3-diene-1-carbonyl)-2,4-diphenylcyclobutanecarbonyl]-4,6,6-trimethylcyclohexa-2,4-dien-1-one
Traditional Name3-hydroxy-2-[3-(2-hydroxy-3,5,5-trimethyl-6-oxocyclohexa-1,3-diene-1-carbonyl)-2,4-diphenylcyclobutanecarbonyl]-4,6,6-trimethylcyclohexa-2,4-dien-1-one
CAS Registry NumberNot Available
SMILES
CC1=CC(C)(C)C(=O)C(C(=O)C2C(C(C2C2=CC=CC=C2)C(=O)C2=C(O)C(C)=CC(C)(C)C2=O)C2=CC=CC=C2)=C1O
InChI Identifier
InChI=1S/C36H36O6/c1-19-17-35(3,4)33(41)27(29(19)37)31(39)25-23(21-13-9-7-10-14-21)26(24(25)22-15-11-8-12-16-22)32(40)28-30(38)20(2)18-36(5,6)34(28)42/h7-18,23-26,37-38H,1-6H3
InChI KeyRWUCIZRRGMDCIH-UHFFFAOYSA-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 Origin
Species NameSourceReference
Oreopteris quelpaertensisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Cyclic ketone
  • Ketone
  • Enol
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP6.94ChemAxon
pKa (Strongest Acidic)4.79ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area108.74 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity165.55 m³·mol⁻¹ChemAxon
Polarizability61.81 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00006606
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14524437
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]