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ChEBI
> Main
CHEBI:3988 - cyclandelate
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ChEBI Ontology
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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.
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This entity has been manually annotated by the ChEBI Team.
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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.
View more via ChEBI Ontology
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