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CHEBI:180961 - E-Guggulsterone

ChEBI IDCHEBI:180961
ChEBI NameE-Guggulsterone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H28O2
Net Charge0
Average Mass312.453
Monoisotopic Mass312.20893
SMILES[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)/C(=C\C)C(=O)C[C@@]21[H]
InChIInChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4-/t15-,17+,18+,20+,21-/m1/s1
InChIKeyWDXRGPWQVHZTQJ-AUKWTSKRSA-N
Roles Classification
Biological Role:
androgen  A sex hormone that stimulates or controls the development and maintenance of masculine characteristics in vertebrates by binding to androgen receptors.
ChEBI Ontology
Outgoing Relation(s)
E-Guggulsterone (CHEBI:180961) has role androgen (CHEBI:50113)
E-Guggulsterone (CHEBI:180961) is a 3-hydroxy steroid (CHEBI:36834)
IUPAC Name 
(8R,9S,10R,13S,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione
Manual XrefsDatabases
4944297ChemSpider
LSM-43186LINCS
Registry NumbersSources
CAS:39025-24-6ChemIDplus