(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine

Details

• Internal ID: ab558956-eead-4fc0-9a6e-9506fd12a5b0
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Azasteroids and derivatives
• IUPAC Name: (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
• SMILES (Canonical): CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)N)C)C)N(C)C
• SMILES (Isomeric): C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)N)C)C)N(C)C
• InChI: InChI=1S/C23H42N2/c1-15(25(4)5)19-8-9-20-18-7-6-16-14-17(24)10-12-22(16,2)21(18)11-13-23(19,20)3/h15-21H,6-14,24H2,1-5H3/t15-,16+,17+,18+,19-,20+,21+,22+,23-/m1/s1
• InChI Key: MJGLREGOLPEPID-RGEHTICMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₄₂N₂
• Molecular Weight: 346.60 g/mol
• Exact Mass: 346.334799348 g/mol
• Topological Polar Surface Area (TPSA): 29.30 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 4.92
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.9078	90.78%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.8821	88.21%
OATP1B3 inhibitior	+	0.9408	94.08%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.5961	59.61%
P-glycoprotein inhibitior	-	0.7253	72.53%
P-glycoprotein substrate	-	0.5356	53.56%
CYP3A4 substrate	+	0.6966	69.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.5772	57.72%
CYP3A4 inhibition	-	0.6747	67.47%
CYP2C9 inhibition	-	0.8826	88.26%
CYP2C19 inhibition	-	0.8915	89.15%
CYP2D6 inhibition	-	0.9026	90.26%
CYP1A2 inhibition	-	0.8798	87.98%
CYP2C8 inhibition	-	0.8871	88.71%
CYP inhibitory promiscuity	-	0.8018	80.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6057	60.57%
Eye corrosion	-	0.9390	93.90%
Eye irritation	-	0.8791	87.91%
Skin irritation	-	0.6391	63.91%
Skin corrosion	+	0.5934	59.34%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5207	52.07%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5803	58.03%
skin sensitisation	-	0.7689	76.89%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.8871	88.71%
Acute Oral Toxicity (c)	III	0.6624	66.24%
Estrogen receptor binding	+	0.9026	90.26%
Androgen receptor binding	+	0.7599	75.99%
Thyroid receptor binding	+	0.6716	67.16%
Glucocorticoid receptor binding	+	0.7895	78.95%
Aromatase binding	+	0.6668	66.68%
PPAR gamma	-	0.4936	49.36%
Honey bee toxicity	-	0.5892	58.92%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9725	97.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL204	P00734	Thrombin	98.89%	96.01%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.68%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.59%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.05%	97.09%
CHEMBL3837	P07711	Cathepsin L	94.47%	96.61%
CHEMBL284	P27487	Dipeptidyl peptidase IV	94.43%	95.69%
CHEMBL233	P35372	Mu opioid receptor	93.23%	97.93%
CHEMBL226	P30542	Adenosine A1 receptor	92.49%	95.93%
CHEMBL236	P41143	Delta opioid receptor	92.08%	99.35%
CHEMBL238	Q01959	Dopamine transporter	91.71%	95.88%
CHEMBL1871	P10275	Androgen Receptor	91.25%	96.43%
CHEMBL237	P41145	Kappa opioid receptor	89.29%	98.10%
CHEMBL2996	Q05655	Protein kinase C delta	89.11%	97.79%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	89.08%	91.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.80%	100.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	87.51%	98.05%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	86.89%	99.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.60%	82.69%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	86.04%	95.42%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	85.23%	88.81%
CHEMBL4581	P52732	Kinesin-like protein 1	84.52%	93.18%
CHEMBL221	P23219	Cyclooxygenase-1	83.29%	90.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.00%	96.38%
CHEMBL274	P51681	C-C chemokine receptor type 5	82.99%	98.77%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	82.54%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.46%	96.77%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.21%	96.47%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	81.87%	92.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.81%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.75%	92.86%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.34%	90.71%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.25%	93.04%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	81.24%	80.96%
CHEMBL2801	Q13557	CaM kinase II delta	81.21%	84.49%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	81.16%	99.17%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.01%	97.50%
CHEMBL268	P43235	Cathepsin K	80.43%	96.85%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.18%	95.89%

Plants that contains it

• Sarcococca hookeriana

Cross-Links

• PubChem: 162925607
• LOTUS: LTS0162971
• wikiData: Q105165411