17-Hydroxy-10,13-Dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta(A)Phenanthren-3-One

Details

• Internal ID: f2501a07-f5b9-453a-952a-a2e9461a13aa
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives
• IUPAC Name: 17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• InChI: InChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3
• InChI Key: MUMGGOZAMZWBJJ-UHFFFAOYSA-N
• Popularity: 29 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₂
• Molecular Weight: 288.40 g/mol
• Exact Mass: 288.208930132 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.30

Synonyms

• 17-Hydroxy-10,13-Dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta(A)Phenanthren-3-One
• RefChem:1057616
• 17-Hydroxyandrost-4-en-3-one
• 1221910-14-0
• Testosterone-d3
• Oreton F
• (9beta,10alpha)-17beta-Hydroxyandrost-4-en-3-one
• Neo-Hombreol F
• Androst-4-en-17.beta.-ol-3-one
• 17.beta.-Hydroxy-4-androsten-3-one
• 17.beta.-Hydroxyandrost-4-en-3-one
• .DELTA.4-Androsten-17.beta.-ol-3-one
• Androst-4-en-3-one, 17.beta.-hydroxy-
• 17-Hydroxy-(17.beta.)-androst-4-en-3-one
• 4-ANDROSTEN-17A-OL-3-ONE-2,2,4,6,6-D5
• CHEMBL386630
• 4-Androsten-17?-ol-3-one-2,2,4,6,6-d5
• CPD000109709
• Androst-4-en-3-one, 17-hydroxy-, (17.beta.)-
• Cambridge id 7215855
• Oprea1_852285
• MLS000113817
• SCHEMBL616350
• CHEMBL268313
• CHEBI:94444
• MUMGGOZAMZWBJJ-UHFFFAOYSA-N
• Testosterone- 16,16,17-D3
• HMS2268M04
• HMS3259H09
• 17-Hydroxy-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-cyclopenta[a]phenanthren-3-one
• QGA19535
• WAA00280
• 17beta-Hydroxy-3-oxo-4-androstene
• BBL028526
• BDBM50025452
• NSC523833
• STK013235
• 9-BETA-10-ALPHA-TESTOSTERONE
• AKOS000490915
• AKOS016037980
• NC00634
• NSC-523833
• 17-hydroxy-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one
• SMR000109709
• VS-08816
• .delta.(4)-Androsten-17.beta.-ol-3-one
• EU-0070267
• VU0122138-8
• WLN: L E5 B666 OV MUTJ A1 E1 FQ
• .delta.(sup4)-Androsten-17(.beta.)-ol-3-one
• AB00437985-08
• 17.beta.-Hydroxy-.delta.(sup4)-androsten-3-one
• Q27166309
• F0452-4293
• 14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
• (testosterone)17-Hydroxy-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-cyclopenta[a]phenanthren-3-one
• 1-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
• 17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one
• 17-Hydroxy-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-cyclopenta[a]phenanthren-3-one (Testosterone)
• 17-Hydroxy-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-cyclopenta[a]phenanthren-3-one(testosterone)

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
CHEMBL1871	P10275	Androgen Receptor	2.7 nM	IC50	via Super-PRED
CHEMBL1978	P11511	Cytochrome P450 19A1	600 nM	Ki	via Super-PRED
CHEMBL4159	Q99714	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	25118.9 nM; 25118.9 nM	Potency; Potency	via CMAUP; via CMAUP
CHEMBL3305	P04278	Testis-specific androgen-binding protein	0.631 nM	Kd	via Super-PRED
CHEMBL1963	P16473	Thyroid stimulating hormone receptor	31.6 nM	Potency	via Super-PRED
CHEMBL1940	Q13936	Voltage-gated L-type calcium channel alpha-1C subunit	34 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1994	P08235	Mineralocorticoid receptor	97.25%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.81%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.09%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.36%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.67%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	85.51%	95.93%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	85.45%	94.78%
CHEMBL2581	P07339	Cathepsin D	84.96%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.45%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.86%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.28%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.90%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.23%	92.94%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.19%	90.71%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.16%	85.30%

Plants that contains it

• Pinus sylvestris

Cross-Links

• PubChem: 5408
• NPASS: NPC329043
• ChEMBL: CHEMBL268313
• LOTUS: LTS0101063
• wikiData: Q27166309