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Record Information
Version2.0
Created at2022-09-11 23:06:25 UTC
Updated at2022-09-11 23:06:26 UTC
NP-MRD IDNP0321087
Secondary Accession NumbersNone
Natural Product Identification
Common Name6-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-4-[(1r)-1-hydroxypropyl]-8-[(2r)-2-methylbutanoyl]chromen-2-one
Description6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-[(2R)-2-methylbutanoyl]-2H-chromen-2-one belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. 6-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-4-[(1r)-1-hydroxypropyl]-8-[(2r)-2-methylbutanoyl]chromen-2-one is found in Mesua ferrea. Based on a literature review very few articles have been published on 6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-[(2R)-2-methylbutanoyl]-2H-chromen-2-one.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC27H36O6
Average Mass456.5790 Da
Monoisotopic Mass456.25119 Da
IUPAC Name6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-[(2R)-2-methylbutanoyl]-2H-chromen-2-one
Traditional Name6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-[(2R)-2-methylbutanoyl]chromen-2-one
CAS Registry NumberNot Available
SMILES
CC[C@@H](C)C(=O)C1=C2OC(=O)C=C([C@H](O)CC)C2=C(O)C(C\C=C(/C)CCC=C(C)C)=C1O
InChI Identifier
InChI=1S/C27H36O6/c1-7-17(6)24(30)23-26(32)18(13-12-16(5)11-9-10-15(3)4)25(31)22-19(20(28)8-2)14-21(29)33-27(22)23/h10,12,14,17,20,28,31-32H,7-9,11,13H2,1-6H3/b16-12+/t17-,20-/m1/s1
InChI KeyPVNISOOZUQFLJH-OKBDBCGNSA-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
Mesua ferreaLOTUS Database
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
  • 7-hydroxycoumarin
  • Hydroxycoumarin
  • Butyrophenone
  • Coumarin
  • Aromatic monoterpenoid
  • Benzopyran
  • Bicyclic monoterpenoid
  • Monoterpenoid
  • 1-benzopyran
  • Aryl alkyl ketone
  • Aryl ketone
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Vinylogous acid
  • Secondary alcohol
  • Lactone
  • Ketone
  • Oxacycle
  • Organoheterocyclic compound
  • Alcohol
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP6.42ChemAxon
pKa (Strongest Acidic)5.76ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity132.76 m³·mol⁻¹ChemAxon
Polarizability51.15 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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 Compound163186708
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]