CHEBI:3988 - cyclandelate

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ChEBI Name cyclandelate
ChEBI ID CHEBI:3988
Definition The 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C17H24O3
Net Charge 0
Average Mass 276.37070
Monoisotopic Mass 276.17254
InChI InChI=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
InChIKey WZHCOOQXZCIUNC-UHFFFAOYSA-N
SMILES CC1CC(CC(C)(C)C1)OC(=O)C(O)c1ccccc1
Roles Classification
Application(s): vasodilator agent
A drug used to cause dilation of the blood vessels.
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ChEBI Ontology
Outgoing 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 Sources
ciclandelato ChemIDplus
cyclandelate ChemIDplus
cyclandelatum ChemIDplus
Synonyms Sources
3,3,5-trimethylcyclohexyl mandelate ChemIDplus
3,5,5-trimethylcyclohexyl amygdalate DrugBank
Manual Xrefs Databases
747 DrugCentral
D00286 KEGG DRUG
DB04838 DrugBank
View more database links
Registry Numbers Types Sources
2216626 Beilstein Registry Number Beilstein
456-59-7 CAS Registry Number ChemIDplus
Last Modified
22 February 2017