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CHEBI:3988 - cyclandelate

ChEBI IDCHEBI:3988
ChEBI Namecyclandelate
Stars
DefinitionThe ester obtained by formal condensation of mandelic acid and 3,3,5-tricyclohexanol. It is a direct-acting smooth muscle relaxant used to dilate blood vessels.
Last Modified22 February 2017
DownloadsMolfile
FormulaC17H24O3
Net Charge0
Average Mass276.376
Monoisotopic Mass276.17254
SMILESCC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1
InChIInChI=1S/C17H24O3/c1-12-9-14(11-17(2,3)10-12)20-16(19)15(18)13-7-5-4-6-8-13/h4-8,12,14-15,18H,9-11H2,1-3H3
InChIKeyWZHCOOQXZCIUNC-UHFFFAOYSA-N
Roles Classification
Application:
vasodilator agent  A drug used to cause dilation of the blood vessels.
ChEBI Ontology
Outgoing Relation(s)
cyclandelate (CHEBI:3988) has functional parent 3,3,5-trimethylcyclohexanol (CHEBI:59065)
cyclandelate (CHEBI:3988) has functional parent mandelic acid (CHEBI:35825)
cyclandelate (CHEBI:3988) has role vasodilator agent (CHEBI:35620)
cyclandelate (CHEBI:3988) is a carboxylic ester (CHEBI:33308)
cyclandelate (CHEBI:3988) is a secondary alcohol (CHEBI:35681)
IUPAC Name 
3,3,5-trimethylcyclohexyl hydroxy(phenyl)acetate
INNs  Source
cyclandelateChemIDplus
cyclandelatumChemIDplus
ciclandelatoChemIDplus
Synonyms  Source
3,3,5-trimethylcyclohexyl mandelateChemIDplus
3,5,5-trimethylcyclohexyl amygdalateDrugBank
Manual XrefsDatabases
D00286KEGG DRUG
DB04838DrugBank
747DrugCentral
Registry NumbersSources
Beilstein:2216626Beilstein
CAS:456-59-7ChemIDplus