Testosterone

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	a818d742-8240-4113-b003-adf07ffc4328
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives
IUPAC Name	(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES (Canonical)	CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C
SMILES (Isomeric)	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C
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/t14-,15-,16-,17-,18-,19-/m0/s1
InChI Key	MUMGGOZAMZWBJJ-DYKIIFRCSA-N
Popularity	132,207 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₉H₂₈O₂
Molecular Weight	288.40 g/mol
Exact Mass	288.208930132 g/mol
Topological Polar Surface Area (TPSA)	37.30 Å²
XlogP	3.30
Atomic LogP (AlogP)	3.88
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	0

Synonyms

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58-22-0

Androderm

Testim

Testosteron

Mertestate

Testoderm

Virosterone

Sustanon

Homosterone

Androlin

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8779	87.79%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.9000	90.00%
Subcellular localzation	Mitochondria	0.7307	73.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9328	93.28%
OATP1B3 inhibitior	+	0.9834	98.34%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.7651	76.51%
BSEP inhibitior	+	0.8147	81.47%
P-glycoprotein inhibitior	+	0.6194	61.94%
P-glycoprotein substrate	-	0.9363	93.63%
CYP3A4 substrate	+	0.7980	79.80%
CYP2C9 substrate	+	1.0000	100.00%
CYP2D6 substrate	-	0.8653	86.53%
CYP3A4 inhibition	-	0.8812	88.12%
CYP2C9 inhibition	-	0.9500	95.00%
CYP2C19 inhibition	-	0.6668	66.68%
CYP2D6 inhibition	-	0.9452	94.52%
CYP1A2 inhibition	-	0.9005	90.05%
CYP2C8 inhibition	-	0.9883	98.83%
CYP inhibitory promiscuity	-	0.8683	86.83%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Warning	0.4896	48.96%
Eye corrosion	-	0.9939	99.39%
Eye irritation	-	0.9830	98.30%
Skin irritation	+	0.6475	64.75%
Skin corrosion	-	0.9598	95.98%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6161	61.61%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.9000	90.00%
skin sensitisation	-	0.5379	53.79%
Respiratory toxicity	+	0.9889	98.89%
Reproductive toxicity	+	1.0000	100.00%
Mitochondrial toxicity	+	0.9875	98.75%
Nephrotoxicity	-	0.8918	89.18%
Acute Oral Toxicity (c)	III	0.5718	57.18%
Estrogen receptor binding	+	0.8997	89.97%
Androgen receptor binding	+	0.9202	92.02%
Thyroid receptor binding	+	0.8703	87.03%
Glucocorticoid receptor binding	+	0.9432	94.32%
Aromatase binding	+	0.8125	81.25%
PPAR gamma	-	0.6720	67.20%
Honey bee toxicity	-	0.8584	85.84%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9850	98.50%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1871	P10275	Androgen Receptor	2.7 nM 4.27 nM 3.9 nM 4.17 nM 2.7 nM 2.7 nM 2.7 nM 4.571 nM	IC50 IC50 IC50 IC50 IC50 IC50 IC50 IC50	via Super-PRED PMID: 25646649 PMID: 15456242 PMID: 25646649 PMID: 16309907 PMID: 17448656 PMID: 17890084 PMID: 22746350
CHEMBL2421	P08185	Corticosteroid binding globulin	190.55 nM	Ki	PMID: 15139751
CHEMBL1978	P11511	Cytochrome P450 19A1	600 nM 600 nM	Ki Ki	PMID: 6827528 via Super-PRED
CHEMBL340	P08684	Cytochrome P450 3A4	10000 nM	IC50	PMID: 14552748
CHEMBL4159	Q99714	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	31622.8 nM 31622.8 nM	Potency Potency	via CMAUP via CMAUP
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	18300 nM	EC50	PMID: 18307294
CHEMBL2034	P04150	Glucocorticoid receptor	3206 nM	IC50	via CMAUP
CHEMBL4523454	Q9H255	Olfactory receptor 51E2	0.69 nM	EC50	via Super-PRED
CHEMBL1293235	P02545	Prelamin-A/C	5623.4 nM	Potency	via CMAUP
CHEMBL287	Q99720	Sigma opioid receptor	1200 nM	Ki	PMID: 16033255
CHEMBL3305	P04278	Testis-specific androgen-binding protein	14 nM 0.631 nM	IC50 Kd	PMID: 17149875 via Super-PRED
CHEMBL1963	P16473	Thyroid stimulating hormone receptor	31.6 nM 31.6 nM 31.6 nM	Potency Potency Potency	via Super-PRED via CMAUP via CMAUP
CHEMBL1940	Q13936	Voltage-gated L-type calcium channel alpha-1C subunit	38.4 nM 34 nM 34 nM	IC50 IC50 IC50	PMID: 22761000 PMID: 22761000 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

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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