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Showing Compound Apiumetin (FDB002802)

Record Information
Version1.0
Creation date2010-04-08 22:05:32 UTC
Update date2019-11-26 02:58:00 UTC
Primary IDFDB002802
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameApiumetin
Description(r)-apiumetin is a member of the class of compounds known as psoralens. Psoralens are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one (r)-apiumetin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (r)-apiumetin can be found in green vegetables, which makes (r)-apiumetin a potential biomarker for the consumption of this food product.
CAS Number70610-24-1
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
logP3.25ChemAxon
pKa (Strongest Acidic)8.26ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area59.67 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity66.22 m³·mol⁻¹ChemAxon
Polarizability24.91 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H12O4
IUPAC name9-hydroxy-2-(prop-1-en-2-yl)-7H-furo[3,2-g]chromen-7-one
InChI IdentifierInChI=1S/C14H12O4/c1-7(2)10-6-9-5-8-3-4-11(15)18-13(8)12(16)14(9)17-10/h3-5,10,16H,1,6H2,2H3
InChI KeyVIUKEEZPYOJNOJ-UHFFFAOYSA-N
Isomeric SMILESCC(=C)C1CC2=C(O1)C(O)=C1OC(=O)C=CC1=C2
Average Molecular Weight244.2427
Monoisotopic Molecular Weight244.073558872
Classification
Description Belongs to the class of organic compounds known as 8-hydroxypsoralens. These are psoralens containing a hydroxyl group attached at the C8 position of the psoralen group.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassFuranocoumarins
Direct Parent8-hydroxypsoralens
Alternative Parents
Substituents
  • 8-hydroxypsoralen
  • Benzopyran
  • 1-benzopyran
  • Benzofuran
  • 1-hydroxy-4-unsubstituted benzenoid
  • Pyranone
  • Pyran
  • Benzenoid
  • Furan
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
SpectraNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDCNR79-R:CNR79-R
EAFUS IDNot Available
Dr. Duke IDAPIUMETIN
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).