CHEBI:4953 - exemestane

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ChEBI Name exemestane
ChEBI ID CHEBI:4953
Definition A 17-oxo steroid that is androsta-1,4-diene-3,17-dione in which the hydrogens at position 6 are replaced by a double bond to a methylene group. A selective inhibitor of the aromatase (oestrogen synthase) system, it is used in the treatment of advanced breast cancer.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C20H24O2
Net Charge 0
Average Mass 296.40340
InChI InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1
InChIKey BFYIZQONLCFLEV-DAELLWKTSA-N
SMILES [H][C@@]12CC(=C)C3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]
Roles Classification
Chemical Role(s): environmental contaminant
Any minor or unwanted substance introduced into the environment that can have undesired effects.
Biological Role(s): EC 1.14.14.14 (aromatase) inhibitor
An EC 1.14.14.* (oxidoreductase acting on paired donors, incorporating of 1 atom of oxygen, with reduced flavin or flavoprotein as one donor) inhibitor which interferes with the action of aromatase (EC 1.14.14.14) and so reduces production of estrogenic steroid hormones.
xenobiotic
A xenobiotic (Greek, xenos "foreign"; bios "life") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means.
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
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ChEBI Ontology
Outgoing exemestane (CHEBI:4953) has parent hydride androstane (CHEBI:35509)
exemestane (CHEBI:4953) has role antineoplastic agent (CHEBI:35610)
exemestane (CHEBI:4953) has role EC 1.14.14.14 (aromatase) inhibitor (CHEBI:50790)
exemestane (CHEBI:4953) has role environmental contaminant (CHEBI:78298)
exemestane (CHEBI:4953) has role xenobiotic (CHEBI:35703)
exemestane (CHEBI:4953) is a 17-oxo steroid (CHEBI:19168)
exemestane (CHEBI:4953) is a 3-oxo-Δ14-steroid (CHEBI:77166)
IUPAC Name
6-methylideneandrosta-1,4-diene-3,17-dione
INNs Sources
exemestane ChemIDplus
exemestano ChemIDplus
exemestanum ChemIDplus
Synonyms Sources
6-methyleneandrosta-1,4-diene-3,17-dione ChemIDplus
Exemestane KEGG COMPOUND
Database Links Databases
C08162 KEGG COMPOUND
D00963 KEGG DRUG
DB00990 DrugBank
Exemestane Wikipedia
View more database links
Registry Numbers Types Sources
107868-30-4 CAS Registry Number KEGG COMPOUND
107868-30-4 CAS Registry Number ChemIDplus
6609645 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
10882163 PubMed citation CiteXplore
Last Modified
18 November 2014
General Comment
2014-10-29 Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag