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Record Information
Version2.0
Created at2022-09-09 00:12:38 UTC
Updated at2022-09-09 00:12:38 UTC
NP-MRD IDNP0276207
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1s,5r,7s)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[(2r)-4-methyl-2-(prop-1-en-2-yl)pent-3-en-1-yl]-1,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione
Description(1S,5R,7S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[(2R)-4-methyl-2-(prop-1-en-2-yl)pent-3-en-1-yl]-1,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]Non-3-ene-2,9-dione belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. (1s,5r,7s)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[(2r)-4-methyl-2-(prop-1-en-2-yl)pent-3-en-1-yl]-1,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione is found in Garcinia multiflora, Garcinia paucinervis and Garcinia xanthochymus. Based on a literature review very few articles have been published on (1S,5R,7S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[(2R)-4-methyl-2-(prop-1-en-2-yl)pent-3-en-1-yl]-1,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]Non-3-ene-2,9-dione.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC37H48O6
Average Mass588.7850 Da
Monoisotopic Mass588.34509 Da
IUPAC Name(1S,5R,7S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[(2R)-4-methyl-2-(prop-1-en-2-yl)pent-3-en-1-yl]-1,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione
Traditional Name(1S,5R,7S)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[(2R)-4-methyl-2-(prop-1-en-2-yl)pent-3-en-1-yl]-1,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione
CAS Registry NumberNot Available
SMILES
CC(C)=CC[C@H]1C[C@@]2(C[C@H](C=C(C)C)C(C)=C)C(O)=C(C(=O)C3=CC=C(O)C(O)=C3)C(=O)[C@](CC=C(C)C)(C2=O)C1(C)C
InChI Identifier
InChI=1S/C37H48O6/c1-21(2)11-13-27-20-36(19-26(24(7)8)17-23(5)6)32(41)30(31(40)25-12-14-28(38)29(39)18-25)33(42)37(34(36)43,35(27,9)10)16-15-22(3)4/h11-12,14-15,17-18,26-27,38-39,41H,7,13,16,19-20H2,1-6,8-10H3/t26-,27-,36-,37+/m0/s1
InChI KeyPERYNTNSURMRNO-AAXMREPPSA-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 multifloraLOTUS Database
Garcinia paucinervisLOTUS Database
Garcinia xanthochymusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Aromatic monoterpenoid
  • Bicyclic monoterpenoid
  • Benzoyl
  • Catechol
  • Aryl ketone
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Cyclohexenone
  • Monocyclic benzene moiety
  • Benzenoid
  • Vinylogous acid
  • Ketone
  • Enol
  • Organooxygen compound
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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
logP8.7ChemAxon
pKa (Strongest Acidic)3.49ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area111.9 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity175.98 m³·mol⁻¹ChemAxon
Polarizability66.19 ųChemAxon
Number of Rings3ChemAxon
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 IDNot Available
Chemspider ID24686244
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]