Np mrd loader

Record Information
Version2.0
Created at2023-09-27 04:00:45 UTC
Updated at2024-09-03 04:17:18 UTC
NP-MRD IDNP0331884
Natural Product DOIhttps://doi.org/10.57994/0990
Secondary Accession NumbersNone
Natural Product Identification
Common Nameepoxyfarnesyl-triacetate lactone
DescriptionEpoxyfarnesyl-triacetate lactone 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 epoxyfarnesyl-triacetate lactone.
Structure
Thumb
Synonyms
ValueSource
Epoxyfarnesyl-triacetic acid lactoneGenerator
Chemical FormulaC21H30O4
Average Mass346.4670 Da
Monoisotopic Mass346.21441 Da
IUPAC Name3-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dien-1-yl]-4-hydroxy-6-methyl-2H-pyran-2-one
Traditional Name3-[(2E,6E)-9-[(2S)-3,3-dimethyloxiran-2-yl]-3,7-dimethylnona-2,6-dien-1-yl]-4-hydroxy-6-methylpyran-2-one
CAS Registry NumberNot Available
SMILES
C\C(CC\C=C(/C)CC[C@@H]1OC1(C)C)=C/CC1=C(O)C=C(C)OC1=O
InChI Identifier
InChI=1S/C21H30O4/c1-14(9-11-17-18(22)13-16(3)24-20(17)23)7-6-8-15(2)10-12-19-21(4,5)25-19/h8-9,13,19,22H,6-7,10-12H2,1-5H3/b14-9+,15-8+/t19-/m0/s1
InChI KeyNDNUARWJCWCZNK-LHDPSMIPSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, C3D6O, experimental)shuyilin@usc.eduNot AvailableNot Available2023-09-27View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, C3D6O, experimental)shuyilin@usc.eduNot AvailableNot Available2023-09-27View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, C3D6O, experimental)shuyilin@usc.eduNot AvailableNot Available2023-09-27View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, C3D6O, experimental)shuyilin@usc.eduNot AvailableNot Available2023-09-27View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C3D6O, experimental)shuyilin@usc.eduNot AvailableNot Available2023-09-27View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound 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
  • Farsesane sesquiterpenoid
  • Sesquiterpenoid
  • Pyranone
  • Fatty acid ester
  • Fatty acyl
  • Pyran
  • Heteroaromatic compound
  • Vinylogous acid
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Enol ester
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Oxirane
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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
logP4.5ChemAxon
pKa (Strongest Acidic)7.66ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area59.06 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity103.81 m³·mol⁻¹ChemAxon
Polarizability40.27 ųChemAxon
Number of Rings2ChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References