Np mrd loader

Record Information
Version2.0
Created at2022-03-17 19:55:20 UTC
Updated at2022-03-17 19:55:20 UTC
NP-MRD IDNP0046270
Secondary Accession NumbersNone
Natural Product Identification
Common Namecis-Ligustilide
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC12H16O2
Average Mass192.2542 Da
Monoisotopic Mass192.11503 Da
IUPAC Name2-ethyl-2-methyl-4-oxatricyclo[4.4.0.0¹,³]dec-7-en-5-one
Traditional Name2-ethyl-2-methyl-4-oxatricyclo[4.4.0.0¹,³]dec-7-en-5-one
CAS Registry Number81944-09-4
SMILES
CCC1(C)C2OC(=O)C3C=CCCC123
InChI Identifier
InChI=1S/C12H16O2/c1-3-11(2)10-12(11)7-5-4-6-8(12)9(13)14-10/h4,6,8,10H,3,5,7H2,1-2H3
InChI KeyWHNUXUAEXHHXPK-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anethum graveolensFooDB
Apium graveolensFooDB
Apium graveolens var. dulceFooDB
    • Fredy A. Van Wassenhove, Patrick J. Dirinck, Niceas M. Schamp, and Georges A. Vulsteke. Effect of...
Levisticum officinaleFooDB
Petroselinum crispumFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassDelta valerolactones
Direct ParentDelta valerolactones
Alternative Parents
Substituents
  • Delta_valerolactone
  • Delta valerolactone
  • Oxane
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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
logP3.09ALOGPS
logP2.27ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity53.68 m³·mol⁻¹ChemAxon
Polarizability21.07 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003844
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound158018
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available