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CHEBI:135732 - sofalcone

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:
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.
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.
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
sofalconumWHO MedNet
sofalconeWHO MedNet
sofalconaWHO MedNet
sofalconeWHO MedNet
Synonyms  Source
SU-88ChemIDplus
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
Brand Names  Source
SolonKEGG DRUG
LavinChEBI
TofalconeChEBI
Manual XrefsDatabases
2456DrugCentral
DB05197DrugBank
HMDB0042013HMDB
D01956KEGG DRUG
SofalconeWikipedia
CN1733682Patent
Registry NumbersSources
Reaxys:2191482Reaxys
CAS:64506-49-6ChemIDplus
CAS:153175-87-2ChemIDplus
Citations