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

Details

• Internal ID: 91279bb3-5847-4ca0-855b-1610856ff81f
• 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]-N,N,10,13-tetramethyl-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)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)C)C)N(C)C
• InChI: InChI=1S/C25H46N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h17-23H,8-16H2,1-7H3/t17-,18+,19+,20+,21-,22+,23+,24+,25-/m1/s1
• InChI Key: IHGKQRLXUYWOQB-OKLGQZCBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₆N₂
• Molecular Weight: 374.60 g/mol
• Exact Mass: 374.366099476 g/mol
• Topological Polar Surface Area (TPSA): 6.50 Ų
• XlogP: 6.60

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.08%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.86%	96.09%
CHEMBL237	P41145	Kappa opioid receptor	95.01%	98.10%
CHEMBL204	P00734	Thrombin	94.72%	96.01%
CHEMBL1871	P10275	Androgen Receptor	93.40%	96.43%
CHEMBL233	P35372	Mu opioid receptor	93.24%	97.93%
CHEMBL3837	P07711	Cathepsin L	89.72%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.92%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	88.35%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.79%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	87.38%	97.79%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	87.00%	92.50%
CHEMBL236	P41143	Delta opioid receptor	86.89%	99.35%
CHEMBL238	Q01959	Dopamine transporter	86.63%	95.88%
CHEMBL221	P23219	Cyclooxygenase-1	86.26%	90.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.66%	96.38%
CHEMBL2179	P04062	Beta-glucocerebrosidase	84.54%	85.31%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.98%	82.69%
CHEMBL284	P27487	Dipeptidyl peptidase IV	83.90%	95.69%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	83.43%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.08%	91.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.94%	97.14%
CHEMBL2801	Q13557	CaM kinase II delta	82.87%	84.49%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	82.70%	99.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.57%	96.77%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.42%	89.05%
CHEMBL274	P51681	C-C chemokine receptor type 5	82.17%	98.77%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.86%	92.86%
CHEMBL228	P31645	Serotonin transporter	81.83%	95.51%
CHEMBL202	P00374	Dihydrofolate reductase	81.81%	89.92%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.61%	93.04%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.55%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.35%	95.89%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.72%	85.11%

Plants that contains it

• Malouetia tamaquarina
• Sarcococca hookeriana

Cross-Links

• PubChem: 163006875
• LOTUS: LTS0197963
• wikiData: Q105113031