EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:135732 - sofalcone

Default Structure
ChEBI IDCHEBI:135732
ChEBI Namesofalcone
Stars
DefinitionA member of the class of chalcones that is benzene in which the hydrogens at positions 1,2 and 5 are replaced by carboxymethoxy, (1E)-1-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-3-oxoprop-1-en-3-yl, and (3-methylbut-2-en-1-yl)oxy groups, respectively. It is a gastrointestinal drug currently used for treatment of gastritis and gastric ulcers in Japan and South Korea.
Last Modified1 October 2020
DownloadsMolfile
FormulaC27H30O6
Net Charge0
Average Mass450.531
Monoisotopic Mass450.20424
SMILESCC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1
InChIInChI=1S/C27H30O6/c1-19(2)13-15-31-22-8-5-21(6-9-22)7-12-25(28)24-11-10-23(32-16-14-20(3)4)17-26(24)33-18-27(29)30/h5-14,17H,15-16,18H2,1-4H3,(H,29,30)/b12-7+
InChIKeyGFWRVVCDTLRWPK-KPKJPENVSA-N
Wikipedia
Species of MetaboliteComponentSourceComments
Sophora subprostrata (IPNI:518946-1) root (BTO:0001188) PubMed (21530127)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
antibacterial agent  A substance (or active part thereof) that kills or slows the growth of bacteria.
Applications:
gastrointestinal drug  A drug used for its effects on the gastrointestinal system, e.g. controlling gastric acidity, regulating gastrointestinal motility and water flow, and improving digestion.
anti-ulcer drug  One of various classes of drugs with different action mechanisms used to treat or ameliorate peptic ulcer or irritation of the gastrointestinal tract.
ChEBI Ontology
Outgoing Relation(s)
sofalcone (CHEBI:135732) has role anti-ulcer drug (CHEBI:49201)
sofalcone (CHEBI:135732) has role antibacterial agent (CHEBI:33282)
sofalcone (CHEBI:135732) has role gastrointestinal drug (CHEBI:55324)
sofalcone (CHEBI:135732) has role plant metabolite (CHEBI:76924)
sofalcone (CHEBI:135732) is a aromatic ether (CHEBI:35618)
sofalcone (CHEBI:135732) is a chalcones (CHEBI:23086)
sofalcone (CHEBI:135732) is a monocarboxylic acid (CHEBI:25384)
IUPAC Name 
{5-[(3-methylbut-2-en-1-yl)oxy]-2-[(2E)-3-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}prop-2-enoyl]phenoxy}acetic acid
INNs  Source
sofalconaWHO MedNet
sofalconeWHO MedNet
sofalconeWHO MedNet
sofalconumWHO MedNet
Synonyms  Source
2-[5-[(3-methyl-2-buten-1-yl)oxy]-2-[3-[4-[(3-methyl-2-buten-1-yl)oxy]phenyl]-1-oxo-2-propen-1-yl]phenoxy]-acetic acidChEBI
SU-88ChemIDplus
Brand Names  Source
LavinChEBI
SolonKEGG DRUG
TofalconeChEBI
Manual XrefsDatabases
2456DrugCentral
CN1733682Patent
D01956KEGG DRUG
DB05197DrugBank
HMDB0042013HMDB
SofalconeWikipedia
Registry NumbersSources
Reaxys:2191482Reaxys
CAS:153175-87-2ChemIDplus
CAS:64506-49-6ChemIDplus
Citations