Np mrd loader

Record Information
Version2.0
Created at2022-09-12 11:20:55 UTC
Updated at2022-09-12 11:20:55 UTC
NP-MRD IDNP0328141
Secondary Accession NumbersNone
Natural Product Identification
Common Name(5r)-5-hydroxy-4-[(2r,6r)-6-methoxy-5-[(3e)-4-methyl-6-[(1r)-2,6,6-trimethylcyclohex-2-en-1-yl]hex-3-en-1-yl]-3,6-dihydro-2h-pyran-2-yl]-5h-furan-2-one
Description(5R)-5-hydroxy-4-[(2R,6R)-6-methoxy-5-[(3E)-4-methyl-6-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]hex-3-en-1-yl]-3,6-dihydro-2H-pyran-2-yl]-2,5-dihydrofuran-2-one belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review very few articles have been published on (5R)-5-hydroxy-4-[(2R,6R)-6-methoxy-5-[(3E)-4-methyl-6-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]hex-3-en-1-yl]-3,6-dihydro-2H-pyran-2-yl]-2,5-dihydrofuran-2-one.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC26H38O5
Average Mass430.5850 Da
Monoisotopic Mass430.27192 Da
IUPAC Name(5R)-5-hydroxy-4-[(2R,6R)-6-methoxy-5-[(3E)-4-methyl-6-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]hex-3-en-1-yl]-3,6-dihydro-2H-pyran-2-yl]-2,5-dihydrofuran-2-one
Traditional Name(5R)-5-hydroxy-4-[(2R,6R)-6-methoxy-5-[(3E)-4-methyl-6-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]hex-3-en-1-yl]-3,6-dihydro-2H-pyran-2-yl]-5H-furan-2-one
CAS Registry NumberNot Available
SMILES
CO[C@@H]1O[C@H](CC=C1CC\C=C(/C)CC[C@H]1C(C)=CCCC1(C)C)C1=CC(=O)O[C@H]1O
InChI Identifier
InChI=1S/C26H38O5/c1-17(11-13-21-18(2)9-7-15-26(21,3)4)8-6-10-19-12-14-22(30-25(19)29-5)20-16-23(27)31-24(20)28/h8-9,12,16,21-22,24-25,28H,6-7,10-11,13-15H2,1-5H3/b17-8+/t21-,22+,24+,25+/m0/s1
InChI KeyROWRTPPXNRLNTJ-JZKDEUOQSA-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene lactones
Direct ParentTerpene lactones
Alternative Parents
Substituents
  • Terpene lactone
  • Sesquiterpenoid
  • Cyclofarsesane sesquiterpenoid
  • 2-furanone
  • Pyran
  • Dihydrofuran
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Lactone
  • Hemiacetal
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Acetal
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Carbonyl group
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP5.62ChemAxon
pKa (Strongest Acidic)5.45ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area64.99 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity124.5 m³·mol⁻¹ChemAxon
Polarizability49.85 ųChemAxon
Number of Rings3ChemAxon
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 ID552684
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound637015
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]