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Record Information
Version1.0
Created at2022-09-12 02:21:43 UTC
Updated at2022-09-12 02:21:43 UTC
NP-MRD IDNP0323130
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,4-dihydroxy-7-isopropyl-1,4a-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-yl 3-phenylprop-2-enoate
Description3,4-Dihydroxy-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl 3-phenylprop-2-enoate belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton. 3,4-dihydroxy-7-isopropyl-1,4a-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-yl 3-phenylprop-2-enoate is found in Brintonia discoidea. Based on a literature review very few articles have been published on 3,4-dihydroxy-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl 3-phenylprop-2-enoate.
Structure
Thumb
Synonyms
ValueSource
3,4-Dihydroxy-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl 3-phenylprop-2-enoic acidGenerator
Chemical FormulaC24H32O4
Average Mass384.5160 Da
Monoisotopic Mass384.23006 Da
IUPAC Name3,4-dihydroxy-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl 3-phenylprop-2-enoate
Traditional Name3,4-dihydroxy-7-isopropyl-1,4a-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-yl 3-phenylprop-2-enoate
CAS Registry NumberNot Available
SMILES
CC(C)C1=CC2C(C)(CC(O)C(O)C2(C)CC1)OC(=O)C=CC1=CC=CC=C1
InChI Identifier
InChI=1S/C24H32O4/c1-16(2)18-12-13-23(3)20(14-18)24(4,15-19(25)22(23)27)28-21(26)11-10-17-8-6-5-7-9-17/h5-11,14,16,19-20,22,25,27H,12-13,15H2,1-4H3
InChI KeyDRNUHBXXLRKSBG-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
Brintonia discoideaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids. These are sesquiterpenoids with a structure based on the eudesmane skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentEudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
Alternative Parents
Substituents
  • Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
  • Cinnamic acid ester
  • Cinnamic acid or derivatives
  • Styrene
  • Fatty acid ester
  • Cyclitol or derivatives
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Cyclic alcohol
  • 1,2-diol
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Alcohol
  • 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
logP4.21ChemAxon
pKa (Strongest Acidic)13.59ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity111.76 m³·mol⁻¹ChemAxon
Polarizability43.61 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 Compound162951686
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]