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CHEBI:71025 - ulipristal acetate

ChEBI IDCHEBI:71025
ChEBI Nameulipristal acetate
Stars
DefinitionA 20-oxo steroid obtained by acetylation of the 17-hydroxy group of (11β,17α)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17-ol (ulipristal). A selective progesterone receptor modulator, which is employed as an emergency contraceptive.
Last Modified22 February 2017
SubmitterSteve
DownloadsMolfile
FormulaC30H37NO4
Net Charge0
Average Mass475.629
Monoisotopic Mass475.27226
SMILES[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)C[C@H](c1ccc(N(C)C)cc1)C1=C3CCC(=O)C=C3CC[C@]12[H]
InChIInChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1
InChIKeyOOLLAFOLCSJHRE-ZHAKMVSLSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Role:
progestin  A synthetic progestogen.
Applications:
progesterone receptor modulator  A hormone receptor modulator that acts as a complete or partial agonist or as an antagonist at the progesterone receptor.
contraceptive drug  A chemical substance that prevents or reduces the probability of conception.
ChEBI Ontology
Outgoing Relation(s)
ulipristal acetate (CHEBI:71025) has functional parent estradiol (CHEBI:23965)
ulipristal acetate (CHEBI:71025) has role contraceptive drug (CHEBI:49323)
ulipristal acetate (CHEBI:71025) has role progesterone receptor modulator (CHEBI:71027)
ulipristal acetate (CHEBI:71025) has role progestin (CHEBI:59826)
ulipristal acetate (CHEBI:71025) is a 20-oxo steroid (CHEBI:36885)
ulipristal acetate (CHEBI:71025) is a 3-oxo-Δ4 steroid (CHEBI:47909)
ulipristal acetate (CHEBI:71025) is a acetate ester (CHEBI:47622)
ulipristal acetate (CHEBI:71025) is a steroid ester (CHEBI:47880)
ulipristal acetate (CHEBI:71025) is a tertiary amino compound (CHEBI:50996)
IUPAC Name 
17β-acetyl-11β-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17α-yl acetate
Synonyms  Source
17-Acetoxy-11-(4-N,N-dimethylaminophenyl)pregna-4,9-diene-3,20-dioneChemIDplus
CDB 2914ChemIDplus
(11β,17α)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17-yl acetateIUPAC
Brand Name  Source
EllaKEGG DRUG
Manual XrefsDatabases
D09687KEGG DRUG
WO2007144674Patent
WO2004078709Patent
US4954490Patent
WO2008129396Patent
US2008199511Patent
US2007213306Patent
Ulipristal_acetateWikipedia
4166DrugCentral
Registry NumbersSources
Reaxys:6946364Reaxys
CAS:126784-99-4KEGG DRUG
CAS:126784-99-4ChemIDplus
Citations