Record Information
Version1.0
Creation date2010-04-08 22:10:00 UTC
Update date2019-11-26 03:06:15 UTC
Primary IDFDB012132
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAngelicin
DescriptionConstituent of roots and leaves of angelica (Angelica archangelica). Found in roots and on surface of parsnips and diseased celery Angelicin is a furanocoumarin. It can be found in Bituminaria bituminosa. It is present in the list of IARC Group 3 carcinogens (Angelicin plus ultraviolet A radiation).
CAS Number523-50-2
Structure
Thumb
Synonyms
SynonymSource
2H-Furo[2,3-H]-1-benzopyran-2-onebiospider
2H-Furo[2,3-H]chromen-2-onebiospider
3-(4-Hydroxy-5-benzofuranyl)-2-propenoic acid gamma-lactonebiospider
4-Hydroxy-5-benzofuranacrylic acid gamma-lactonebiospider
Angecinbiospider
Angelecinbiospider
Angelicindb_source
Bakuchicindb_source
Furo[2,3-h]coumarinmanual
Furo[5',4':7,8]coumarindb_source
Isopsoralendb_source
Isopsoralinbiospider
Predicted PropertiesNot Available
Chemical FormulaC11H6O3
IUPAC name
InChI IdentifierInChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H
InChI KeyXDROKJSWHURZGO-UHFFFAOYSA-N
Isomeric SMILES[H]C1=C([H])C2=C(O1)C([H])=C([H])C1=C2OC(=O)C([H])=C1[H]
Average Molecular Weight186.166
Monoisotopic Molecular Weight186.031694053
Classification
ClassificationNot classified
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 70.97%; H 3.25%; O 25.78%DFC
Melting PointMp 138-139.5°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logP2.08SANGSTER (1993)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MSNot Available
NMRNot Available
ChemSpider ID10208
ChEMBL IDCHEMBL53569
KEGG Compound IDC09060
Pubchem Compound ID10658
Pubchem Substance IDNot Available
ChEBI ID28928
Phenol-Explorer ID721
DrugBank IDNot Available
HMDB IDHMDB33930
CRC / DFC (Dictionary of Food Compounds) IDHDM77-B:HDM77-B
EAFUS IDNot Available
Dr. Duke IDANGELICIN
BIGG IDNot Available
KNApSAcK IDC00002450
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDAngelicin
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
anti aflatoxin35222 A substance that diminishes the rate of a chemical reaction.DUKE
anti convulsant52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti flu22587 A substance that destroys or inhibits replication of viruses.DUKE
anti mutagenicDUKE
anti spasmodic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti viral22587 A substance that destroys or inhibits replication of viruses.DUKE
central nervous system depressant35470 A class of drugs producing both physiological and psychological effects through a variety of mechanisms involving the central nervous system.DUKE
cytotoxic52209 A role played by the molecular entity or part thereof which causes the development of a pathological process.DUKE
hepatoprotective62868 Any compound that is able to prevent damage to the liver.DUKE
hypotensiveDUKE
myorelaxantDUKE
photoactiveDUKE
phototoxicDUKE
sedative35717 A central nervous system depressant used to induce drowsiness or sleep or to reduce psychological excitement or anxiety.DUKE
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).