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Record Information
Version2.0
Created at2022-09-11 02:57:40 UTC
Updated at2022-09-11 02:57:40 UTC
NP-MRD IDNP0308851
Secondary Accession NumbersNone
Natural Product Identification
Common Name(6r,9r,10s)-9-[(3,4-dimethoxy-2,5-dioxocyclopent-3-en-1-ylidene)(methoxy)methyl]-2,3,8-trimethoxy-6,10-diphenylspiro[4.5]deca-2,7-diene-1,4-dione
DescriptionBilinderone 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. (6r,9r,10s)-9-[(3,4-dimethoxy-2,5-dioxocyclopent-3-en-1-ylidene)(methoxy)methyl]-2,3,8-trimethoxy-6,10-diphenylspiro[4.5]deca-2,7-diene-1,4-dione is found in Lindera aggregata. Based on a literature review very few articles have been published on Bilinderone.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC34H32O10
Average Mass600.6200 Da
Monoisotopic Mass600.19955 Da
IUPAC Name(6R,9R,10S)-9-[(3,4-dimethoxy-2,5-dioxocyclopent-3-en-1-ylidene)(methoxy)methyl]-2,3,8-trimethoxy-6,10-diphenylspiro[4.5]deca-2,7-diene-1,4-dione
Traditional Name(6R,9R,10S)-9-[(3,4-dimethoxy-2,5-dioxocyclopent-3-en-1-ylidene)(methoxy)methyl]-2,3,8-trimethoxy-6,10-diphenylspiro[4.5]deca-2,7-diene-1,4-dione
CAS Registry NumberNot Available
SMILES
COC([C@@H]1[C@@H](C2=CC=CC=C2)C2([C@H](C=C1OC)C1=CC=CC=C1)C(=O)C(OC)=C(OC)C2=O)=C1C(=O)C(OC)=C(OC)C1=O
InChI Identifier
InChI=1S/C34H32O10/c1-39-21-17-20(18-13-9-7-10-14-18)34(32(37)30(43-5)31(44-6)33(34)38)24(19-15-11-8-12-16-19)22(21)27(40-2)23-25(35)28(41-3)29(42-4)26(23)36/h7-17,20,22,24H,1-6H3/t20-,22+,24-/m1/s1
InChI KeyLCIXMPUYUMOMIA-JCTONOIOSA-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
Lindera aggregataLOTUS 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 ester
  • Cyclic ketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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
logP2.76ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area123.66 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity166.19 m³·mol⁻¹ChemAxon
Polarizability61.14 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
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 IDNot Available
Chemspider ID28287689
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound46848880
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]