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CHEBI:85542 - egualen

ChEBI IDCHEBI:85542
ChEBI Nameegualen
Stars
DefinitionA member of the class of azulenes carrying sulfo, ethyl and isopropyl substituents at positions 1, 3 and 7 respectively. Used (in the form of its sodium salt) for treatment of gastric ulcers.
Last Modified22 February 2017
SubmitterSteve
DownloadsMolfile
FormulaC15H18O3S
Net Charge0
Average Mass278.373
Monoisotopic Mass278.09767
SMILESCCc1cc(S(=O)(=O)O)c2cc(C(C)C)cccc1-2
InChIInChI=1S/C15H18O3S/c1-4-11-9-15(19(16,17)18)14-8-12(10(2)3)6-5-7-13(11)14/h5-10H,4H2,1-3H3,(H,16,17,18)
InChIKeyNARQSHREEUXZBT-UHFFFAOYSA-N
Roles Classification
Biological Role:
thromboxane A2 antagonist  An antagonist that binds to and deactivates thromboxane A2 receptors.
Application:
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)
egualen (CHEBI:85542) has role anti-ulcer drug (CHEBI:49201)
egualen (CHEBI:85542) has role thromboxane A2 antagonist (CHEBI:85540)
egualen (CHEBI:85542) is a arenesulfonic acid (CHEBI:33555)
egualen (CHEBI:85542) is a azulenes (CHEBI:38096)
egualen (CHEBI:85542) is conjugate acid of egualen(1−) (CHEBI:85546)
Incoming Relation(s)
egualen(1−) (CHEBI:85546) is conjugate base of egualen (CHEBI:85542)
IUPAC Name 
3-ethyl-7-(propan-2-yl)azulene-1-sulfonic acid
INNs  Source
egualenumChemIDplus
egualenoChemIDplus
egualeneChemIDplus
egualenChemIDplus
Synonyms  Source
3-ethyl-7-isopropylazulene-1-sulfonic acidChEBI
3-Ethyl-7-isopropyl-1-azulenesulfonic acidChemIDplus
AzuletilChemIDplus
Manual XrefsDatabases
993DrugCentral
Registry NumbersSources
Reaxys:13495833Reaxys
CAS:99287-30-6ChemIDplus
Citations