Etiocholanolone

Details

• Internal ID: 36d5faf2-1dac-44c8-ae8f-b1c67b3c2c3b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives
• IUPAC Name: (3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
• InChI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1
• InChI Key: QGXBDMJGAMFCBF-BNSUEQOYSA-N
• Popularity: 1,486 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₂
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.224580195 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.70

Synonyms

• 53-42-9
• 5-Isoandrosterone
• Aetiocholanolone
• Etiocholan-3alpha-ol-17-one
• 3alpha-Hydroxy-5beta-androstan-17-one
• 5beta-Androsterone
• 3alpha-Etiocholanolone
• 5 beta Androsterone
• 3alpha-Hydroxyetiocholan-17-one
• 97CGB1M48I
• DTXSID001018919
• NSC-50908
• (3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
• Androstan-17-one, 3-hydroxy-, (3alpha,5beta)-
• J4.146G
• 5beta-Androstan-17-one, 3alpha-hydroxy-
• CHEBI:28195
• NSC50908
• 3-alpha-hydroxy-5-beta-androstan-17-one
• 3 alpha Hydroxy 5 beta Androstan 17 One
• 5-beta-Androsterone
• (3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta(a)phenanthren-17-one
• RefChem:388964
• DTXCID801476933
• 5b-androsterone
• 5.beta.-Androsterone
• Androsterone, (5beta)-
• 5beta-Androstan-3alpha-ol-17-one
• 3a-Etiocholanolone
• alpha-Etiocholanolone
• Etiocholan-3.alpha.-ol-17-one
• 3.alpha.-Etiocholanolone
• NSC 50908
• Androsterone, (5.beta.)-
• CHEMBL85799
• 5.beta.-Androstan-17-one, 3.alpha.-hydroxy-
• (3alpha,5beta)-3-hydroxyandrostan-17-one
• Androstan-17-one,3-hydroxy-, (3a,5b)-
• 3.alpha.-Hydroxy-5.beta.-androstan-17-one
• Androstan-17-one, 3-hydroxy-, (3a,5b)-
• SMR000857108
• 5beta-Androsterone (1mg/ml in Acetonitrile)
• 3a-Hydroxy-5b-androstan-17-one
• UNII-97CGB1M48I
• Atiocholanolon
• a-Etiocholanolone
• 1dbj
• QGXBDMJGAMFCBF-BNSUEQOYSA-N
• 5.beta.-Androstan-3.alpha.-ol-17-one
• 3-Hydroxyandrostan-17-one-, (3.alpha.,5.beta.)-
• MLS000563093
• MLS001332471
• MLS001332472
• SCHEMBL148334
• .ALPHA.-ETIOCHOLANOLONE
• 5B-Androstan-3A-ol-17-one
• 5b-Androstane-3a-ol-17-one
• Rocuronium Bromide Impurity 48
• MSK8527
• 3a-Hydroxy-5b-androstane-17-one
• HMS2231A23
• 5beta-Androstane-3alpha-ol-17-one
• BDBM50191348
• LMST02020059
• MFCD00064133
• MSK8527-100A
• (3a,5b)-3-Hydroxyandrostan-17-one
• AKOS015895180
• DB02854
• FA17917
• 3alpha-Hydroxy-5beta-androstane-17-one
• NCGC00485031-01
• MS-24148
• 3-alpha-hydroxy-5-beta-androstane-17-one
• Androstan-17-one, (3.alpha.,5.beta.)-
• HY-113320
• CS-0059589
• NS00069543
• 5beta-Androsterone (1 mg/ml in Acetonitrile)
• C04373
• G60903
• (3alpha,5beta,8alpha)-3-hydroxyandrostan-17-one
• Etiocholanolone Solution in Acetonitrile, 100ug/mL
• Q5404598
• Etiocholan-3alpha-ol-17-one, VETRANAL(TM), analytical standard
• (3R,5R,8R,10S,13S)-3-Hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-17-one
• (3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethylhexadecahydro-17H-cyclopenta[a]phenanthren-17-one
• AE2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4234	P37058	Estradiol 17-beta-dehydrogenase 3	330 nM	IC50	via Super-PRED
CHEMBL1293235	P02545	Prelamin-A/C	707.9 nM; 501.2 nM	Potency; Potency	via Super-PRED; via Super-PRED
CHEMBL3305	P04278	Testis-specific androgen-binding protein	70.79 nM; 707.95 nM	Kd; Kd	via Super-PRED; via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1994	P08235	Mineralocorticoid receptor	91.91%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.50%	96.09%
CHEMBL1871	P10275	Androgen Receptor	90.95%	96.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.76%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.18%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.42%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.87%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	85.61%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.49%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.22%	93.04%
CHEMBL204	P00734	Thrombin	83.78%	96.01%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.98%	82.69%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.24%	90.71%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.40%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5880
• LOTUS: LTS0073625
• wikiData: Q5404598