17-[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: 8ede0cab-de03-46ee-9adc-56c13c279bfa
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Azasteroids and derivatives
• IUPAC Name: 17-[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): CC(C1CCC2C1(CCC3C2CCC4C3(CCC(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
• InChI Key: MJGLREGOLPEPID-UHFFFAOYSA-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

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

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: 12303192
• LOTUS: LTS0098421
• wikiData: Q105165412