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CHEBI:9241 - spironolactone

ChEBI IDCHEBI:9241
ChEBI Namespironolactone
Stars
DefinitionA steroid lactone that is 17α-pregn-4-ene-21,17-carbolactone substituted by an oxo group at position 3 and an α-acetylsulfanyl group at position 7.
Secondary ChEBI IDCHEBI:45692
Last Modified4 May 2017
DownloadsMolfile
FormulaC24H32O4S
Net Charge0
Average Mass416.583
Monoisotopic Mass416.20213
SMILES[H][C@]12CC[C@]3(C)[C@]4(CCC(=O)O4)CC[C@@]3([H])[C@]1([H])[C@H](SC(C)=O)CC1=CC(=O)CC[C@@]12C
InChIInChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1
InChIKeyLXMSZDCAJNLERA-ZHYRCANASA-N
Wikipedia
Roles Classification
Chemical Role:
environmental contaminant  Any minor or unwanted substance introduced into the environment that can have undesired effects.
Biological Roles:
aldosterone antagonist  A compound which inhibits or antagonizes the biosynthesis or actions of aldosterone.
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.
Applications:
antihypertensive agent  Any drug used in the treatment of acute or chronic vascular hypertension regardless of pharmacological mechanism.
aldosterone antagonist  A compound which inhibits or antagonizes the biosynthesis or actions of aldosterone.
diuretic  An agent that promotes the excretion of urine through its effects on kidney function.
ChEBI Ontology
Outgoing Relation(s)
spironolactone (CHEBI:9241) has role aldosterone antagonist (CHEBI:50844)
spironolactone (CHEBI:9241) has role antihypertensive agent (CHEBI:35674)
spironolactone (CHEBI:9241) has role diuretic (CHEBI:35498)
spironolactone (CHEBI:9241) has role environmental contaminant (CHEBI:78298)
spironolactone (CHEBI:9241) has role xenobiotic (CHEBI:35703)
spironolactone (CHEBI:9241) is a 3-oxo-Δ4 steroid (CHEBI:47909)
spironolactone (CHEBI:9241) is a oxaspiro compound (CHEBI:37948)
spironolactone (CHEBI:9241) is a steroid lactone (CHEBI:26766)
spironolactone (CHEBI:9241) is a thioester (CHEBI:51277)
IUPAC Name 
7α-(acetylsulfanyl)-3-oxo-17α-pregn-4-ene-21,17-carbolactone
INNs  Source
spironolactoneChEBI
espironolactonaChEBI
spironolactonumChEBI
Synonyms  Source
SpironolactoneKEGG COMPOUND
spironolattoneChEBI
Manual XrefsDatabases
C07310KEGG COMPOUND
SNLPDBeChem
D00443KEGG DRUG
DB00421DrugBank
US3013012Patent
SpironolactoneWikipedia
HMDB0014565HMDB
2475DrugCentral
Registry NumbersSources
Reaxys:57767Reaxys
CAS:52-01-7ChemIDplus
Citations