17alpha-ethynylestradiol (CHEBI:4903)

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CHEBI:4903 - 17α-ethynylestradiol

ChEBI ID	CHEBI:4903
ChEBI Name	17α-ethynylestradiol
Stars
ASCII Name	17alpha-ethynylestradiol
Definition	A 3-hydroxy steroid that is estradiol substituted by a ethynyl group at position 17. It is a xenoestrogen synthesized from estradiol and has been shown to exhibit high estrogenic potency on oral administration.
Last Modified	6 September 2018
Downloads	Molfile

Formula	C20H24O2
Net Charge	0
Average Mass	296.410
Monoisotopic Mass	296.17763
SMILES	[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
InChI	InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
InChIKey	BFPYWIDHMRZLRN-SLHNCBLASA-N

Roles Classification

Biological Roles:

anti-HIV agent An antiviral agent that destroys or inhibits the replication of the human immunodeficiency virus.

antiviral agent A substance that destroys or inhibits replication of viruses.

xenoestrogen A synthetic or semi-synthetic compound that has oestrogenic activity.

anti-HBV agent An antiviral agent that destroys or inhibits the replication of the hepatitis B virus.

anti-obesity agent Any substance which is used to reduce or control weight.

Applications:

xenoestrogen A synthetic or semi-synthetic compound that has oestrogenic activity.

hypoglycemic agent A drug which lowers the blood glucose level.

bone density conservation agent An agent that inhibits bone resorption and/or favor bone mineralization and bone regeneration. Used to heal bone fractures and to treat bone diseases such as osteopenia and osteoporosis.

antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms.

antidepressant Antidepressants are mood-stimulating drugs used primarily in the treatment of affective disorders and related conditions.

appetite enhancer A drug which increases appetite.

ChEBI Ontology

Outgoing Relation(s)
	17α-ethynylestradiol (CHEBI:4903) has functional parent 17β-estradiol (CHEBI:16469)
	17α-ethynylestradiol (CHEBI:4903) has functional parent estradiol (CHEBI:23965)
	17α-ethynylestradiol (CHEBI:4903) has role anti-HBV agent (CHEBI:64951)
	17α-ethynylestradiol (CHEBI:4903) has role anti-HIV agent (CHEBI:64946)
	17α-ethynylestradiol (CHEBI:4903) has role anti-obesity agent (CHEBI:74518)
	17α-ethynylestradiol (CHEBI:4903) has role antidepressant (CHEBI:35469)
	17α-ethynylestradiol (CHEBI:4903) has role antineoplastic agent (CHEBI:35610)
	17α-ethynylestradiol (CHEBI:4903) has role antiviral agent (CHEBI:22587)
	17α-ethynylestradiol (CHEBI:4903) has role appetite enhancer (CHEBI:50779)
	17α-ethynylestradiol (CHEBI:4903) has role bone density conservation agent (CHEBI:50646)
	17α-ethynylestradiol (CHEBI:4903) has role hypoglycemic agent (CHEBI:35526)
	17α-ethynylestradiol (CHEBI:4903) has role xenoestrogen (CHEBI:76988)
	17α-ethynylestradiol (CHEBI:4903) is a 17-hydroxy steroid (CHEBI:36838)
	17α-ethynylestradiol (CHEBI:4903) is a 3-hydroxy steroid (CHEBI:36834)
	17α-ethynylestradiol (CHEBI:4903) is a terminal acetylenic compound (CHEBI:73477)
Incoming Relation(s)
Incoming Relation(s)	17α-ethynylestradiol 3-sulfate (CHEBI:136600) has functional parent 17α-ethynylestradiol (CHEBI:4903)

IUPAC Name
17α-ethynylestra-1,3,5(10)-triene-3,17β-diol

INN	Source
etinilestradiol	WHO MedNet

Synonyms	Source
17alpha-ethinylestradiol	ChEMBL
17alpha-Ethinyl estradiol	KEGG COMPOUND
17-ethinyl-3,17-estradiol	ChemIDplus
17-ethinyl-3,17-oestradiol	ChemIDplus
17-ethinylestradiol	ChemIDplus
Enovid	ChEMBL

Brand Names	Source
Ethinyl estradiol component of alesse	ChEMBL
Ethinyl estradiol component of altavera	ChEMBL
Ethinyl estradiol component of annovera	ChEMBL
Ethinyl estradiol component of aranelle	ChEMBL
Ethinyl estradiol component of aviane	ChEMBL
Ethinyl estradiol component of balcoltra	ChEMBL

UniProt Name	Source
17α-ethynylestradiol	UniProt

Manual Xrefs	Databases
1082	DrugCentral
1887	VSDB
C07534	KEGG COMPOUND
D00554	KEGG DRUG
DB00977	DrugBank
HMDB0001926	HMDB
LMST02010036	LIPID MAPS
LSM-5593	LINCS

Registry Numbers	Sources
Reaxys:2419975	Reaxys
CAS:57-63-6	KEGG COMPOUND
CAS:57-63-6	ChemIDplus

Citations