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CHEBI:763 - algestone

ChEBI IDCHEBI:763
ChEBI Namealgestone
Stars
DefinitionA C21-steroid that is pregn-4-ene substituted by oxo groups at position 3 and 20 and hydroxy groups at positions 16 and 17.
Last Modified6 February 2018
DownloadsMolfile
FormulaC21H30O4
Net Charge0
Average Mass346.467
Monoisotopic Mass346.21441
SMILES[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])C[C@@H](O)[C@]1(O)C(C)=O
InChIInChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1
InChIKeyCXDWHYOBSJTRJU-SRWWVFQWSA-N
Wikipedia
Roles Classification
Biological Role:
progestin  A synthetic progestogen.
ChEBI Ontology
Outgoing Relation(s)
algestone (CHEBI:763) has parent hydride pregnane (CHEBI:8386)
algestone (CHEBI:763) has role progestin (CHEBI:59826)
algestone (CHEBI:763) is a 16α-hydroxy steroid (CHEBI:16799)
algestone (CHEBI:763) is a 17-hydroxy steroid (CHEBI:36838)
algestone (CHEBI:763) is a 20-oxo steroid (CHEBI:36885)
algestone (CHEBI:763) is a 3-oxo-Δ4 steroid (CHEBI:47909)
algestone (CHEBI:763) is a C21-steroid (CHEBI:61313)
algestone (CHEBI:763) is a tertiary α-hydroxy ketone (CHEBI:139592)
Incoming Relation(s)
16α,17α-dihydroxyprogesterone acetophenide (CHEBI:34168) has functional parent algestone (CHEBI:763)
algestone acetonide (CHEBI:49320) has functional parent algestone (CHEBI:763)
IUPAC Name 
16α,17-dihydroxypregn-4-ene-3,20-dione
INNs  Source
algestoneChemIDplus
algestonumChemIDplus
algestonaChemIDplus
Synonyms  Source
AlgestoneKEGG COMPOUND
AlphasoneChemIDplus
UniProt Name  Source
16α,17α-dihydroxyprogesteroneUniProt
Manual XrefsDatabases
C06391KEGG COMPOUND
AlgestoneWikipedia
Registry NumbersSources
Reaxys:3165175Reaxys
CAS:595-77-7KEGG COMPOUND
CAS:595-77-7ChemIDplus
Citations