Np mrd loader

Record Information
Version2.0
Created at2022-03-17 19:55:34 UTC
Updated at2022-03-17 19:55:34 UTC
NP-MRD IDNP0046285
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-N-Butyl-4,5-dihydrophthalide
Description 3-N-Butyl-4,5-dihydrophthalide is found in Angelica acutiloba (Hokkado) , Angelica acutiloba (Toyama) , Angelica gigas , Angelica sinensis , Cnidium officinale, Ligusticum chuanxiong, Ligusticum chuanxiong HORT. , Ligusticum sinense, Meum athamanticum, Peucedanum ostruthium and Scutellaria baicalensis.
Structure
Thumb
Synonyms
ValueSource
3-N-Butyl-4,5-dihydrophthalide, (S)-isomerMeSH
SedanenolideMeSH
SenkyunolideMeSH
NBPAMeSH
Senkyunolide aMeSH
Chemical FormulaC12H16O2
Average Mass192.2542 Da
Monoisotopic Mass192.11503 Da
IUPAC Name3-butyl-1,3,4,5-tetrahydro-2-benzofuran-1-one
Traditional Name3-butyl-4,5-dihydro-3H-2-benzofuran-1-one
CAS Registry Number62006-39-7
SMILES
CCCCC1OC(=O)C2=C1CCC=C2
InChI Identifier
InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3
InChI KeyZPIKVDODKLJKIN-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anethum graveolensFooDB
Angelica acutiloba (Hokkado)Plant
Angelica acutiloba (Toyama)Plant
Angelica gigasPlant
Angelica sinensisPlant
Apium graveolensFooDB
Apium graveolens var. dulceFooDB
    • Alexander J. MacLeod, Glesni MacLeod, G. Subramanian. Volatile aroma constituents of celery. Phyt...
Apium graveolens var. rapaceumFooDB
    • Glesni MacLeod and Jennifer M. Ames. Volatile components of celery and celeriac. Phytochemistry. ...
Cnidium officinaleLOTUS Database
Levisticum officinaleFooDB
Ligusticum chuanxiongLOTUS Database
Ligusticum chuanxiong HORT.Plant
Ligusticum sinenseLOTUS Database
Meum athamanticumLOTUS Database
Petroselinum crispumFooDB
Peucedanum ostruthiumLOTUS Database
Scutellaria baicalensisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsobenzofurans
Sub ClassNot Available
Direct ParentIsobenzofurans
Alternative Parents
Substituents
  • Isobenzofuran
  • 2-furanone
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Dihydrofuran
  • Carboxylic acid ester
  • Lactone
  • Carboxylic acid derivative
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • 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
logP3.47ALOGPS
logP3.07ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)15.49ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity56.55 m³·mol⁻¹ChemAxon
Polarizability21.99 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003895
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound173843
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available