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Record Information
Version2.0
Created at2022-09-12 11:52:36 UTC
Updated at2022-09-12 11:52:36 UTC
NP-MRD IDNP0328418
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-(3,4-dihydroxybenzoyl)-4-hydroxy-6,6-dimethyl-1-(3-methylbut-2-en-1-yl)-7-(prop-1-en-2-yl)bicyclo[3.3.2]dec-3-ene-2,10-dione
Description3-(3,4-Dihydroxybenzoyl)-4-hydroxy-6,6-dimethyl-1-(3-methylbut-2-en-1-yl)-7-(prop-1-en-2-yl)bicyclo[3.3.2]Dec-3-ene-2,10-dione belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. 3-(3,4-dihydroxybenzoyl)-4-hydroxy-6,6-dimethyl-1-(3-methylbut-2-en-1-yl)-7-(prop-1-en-2-yl)bicyclo[3.3.2]dec-3-ene-2,10-dione is found in Garcinia livingstonei and Garcinia xanthochymus. 3-(3,4-Dihydroxybenzoyl)-4-hydroxy-6,6-dimethyl-1-(3-methylbut-2-en-1-yl)-7-(prop-1-en-2-yl)bicyclo[3.3.2]Dec-3-ene-2,10-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC27H32O6
Average Mass452.5470 Da
Monoisotopic Mass452.21989 Da
IUPAC Name3-(3,4-dihydroxybenzoyl)-4-hydroxy-6,6-dimethyl-1-(3-methylbut-2-en-1-yl)-7-(prop-1-en-2-yl)bicyclo[3.3.2]dec-3-ene-2,10-dione
Traditional Name3-(3,4-dihydroxybenzoyl)-4-hydroxy-6,6-dimethyl-1-(3-methylbut-2-en-1-yl)-7-(prop-1-en-2-yl)bicyclo[3.3.2]dec-3-ene-2,10-dione
CAS Registry NumberNot Available
SMILES
CC(C)=CCC12CC(C(C)=C)C(C)(C)C(C(=O)C1)C(O)=C(C(=O)C1=CC=C(O)C(O)=C1)C2=O
InChI Identifier
InChI=1S/C27H32O6/c1-14(2)9-10-27-12-17(15(3)4)26(5,6)22(20(30)13-27)24(32)21(25(27)33)23(31)16-7-8-18(28)19(29)11-16/h7-9,11,17,22,28-29,32H,3,10,12-13H2,1-2,4-6H3
InChI KeyVEEKTRKRLASDJR-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
Garcinia livingstoneiLOTUS Database
Garcinia xanthochymusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassBenzenediols
Direct ParentCatechols
Alternative Parents
Substituents
  • Aryl ketone
  • Catechol
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Ketone
  • Enol
  • 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
logP3.73ALOGPS
logP4.91ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)3.45ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area111.9 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity128.48 m³·mol⁻¹ChemAxon
Polarizability48.87 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]