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Record Information
Version2.0
Created at2022-04-29 03:38:38 UTC
Updated at2022-04-29 03:38:38 UTC
NP-MRD IDNP0082581
Secondary Accession NumbersNone
Natural Product Identification
Common Name(+)-Laxifloranone
Description(3R)-3-[(1R,5R,7R)-2-hydroxy-8,8-dimethyl-5,7-bis(3-methylbut-2-en-1-yl)-3-(3-methylbutanoyl)-4,9-dioxobicyclo[3.3.1]Non-2-en-1-yl]-3-phenylpropanoic acid belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. (+)-Laxifloranone is found in Marila laxiflora. Based on a literature review very few articles have been published on (3R)-3-[(1R,5R,7R)-2-hydroxy-8,8-dimethyl-5,7-bis(3-methylbut-2-en-1-yl)-3-(3-methylbutanoyl)-4,9-dioxobicyclo[3.3.1]Non-2-en-1-yl]-3-phenylpropanoic acid.
Structure
Thumb
Synonyms
ValueSource
(3R)-3-[(1R,5R,7R)-2-Hydroxy-8,8-dimethyl-5,7-bis(3-methylbut-2-en-1-yl)-3-(3-methylbutanoyl)-4,9-dioxobicyclo[3.3.1]non-2-en-1-yl]-3-phenylpropanoateGenerator
Chemical FormulaC35H46O6
Average Mass562.7470 Da
Monoisotopic Mass562.32944 Da
IUPAC Name(3R)-3-[(1R,5R,7R)-2-hydroxy-8,8-dimethyl-5,7-bis(3-methylbut-2-en-1-yl)-3-(3-methylbutanoyl)-4,9-dioxobicyclo[3.3.1]non-2-en-1-yl]-3-phenylpropanoic acid
Traditional Name(3R)-3-[(1R,5R,7R)-2-hydroxy-8,8-dimethyl-5,7-bis(3-methylbut-2-en-1-yl)-3-(3-methylbutanoyl)-4,9-dioxobicyclo[3.3.1]non-2-en-1-yl]-3-phenylpropanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)CC(=O)C1=C(O)[C@]2([C@H](CC(O)=O)C3=CC=CC=C3)C(=O)[C@@](CC=C(C)C)(C[C@@H](CC=C(C)C)C2(C)C)C1=O
InChI Identifier
InChI=1S/C35H46O6/c1-21(2)14-15-25-20-34(17-16-22(3)4)30(39)29(27(36)18-23(5)6)31(40)35(32(34)41,33(25,7)8)26(19-28(37)38)24-12-10-9-11-13-24/h9-14,16,23,25-26,40H,15,17-20H2,1-8H3,(H,37,38)/t25-,26-,34+,35-/m1/s1
InChI KeyIPZCGYQWRAPXMH-MZWPSQNQSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Marila laxifloraPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassPhenylpropanoic acids
Sub ClassNot Available
Direct ParentPhenylpropanoic acids
Alternative Parents
Substituents
  • 3-phenylpropanoic-acid
  • Aromatic monoterpenoid
  • Bicyclic monoterpenoid
  • Monoterpenoid
  • Carbocyclic fatty acid
  • Cyclohexenone
  • Hydroxy fatty acid
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • Vinylogous acid
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Enol
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • 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
logP4.77ALOGPS
logP7.97ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)3.35ChemAxon
pKa (Strongest Basic)-7.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area108.74 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity163.76 m³·mol⁻¹ChemAxon
Polarizability63.38 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 ID23339034
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 ReferencesNot Available