(1R,2S,5S,7S,9S,11R,13S,17R)-5-[[(4aS,5R,7S,8aR)-1-ethyl-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadecan-2-ol

Details

• Internal ID: bce81db3-6c59-4f8a-b023-4603b7c42b97
• Taxonomy: Organoheterocyclic compounds > Quinolidines
• IUPAC Name: (1R,2S,5S,7S,9S,11R,13S,17R)-5-[[(4aS,5R,7S,8aR)-1-ethyl-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadecan-2-ol
• SMILES (Canonical): CCN1CCCC2C1CC(CC2CC3CCC4(C5CC6C(CC(CC6N(C5)C)C)CC4N3)O)C
• SMILES (Isomeric): CCN1CCC[C@@H]2[C@H]1C[C@H](C[C@@H]2C[C@@H]3CC[C@@]4([C@@H]5C[C@@H]6[C@@H](C[C@H](C[C@@H]6N(C5)C)C)C[C@@H]4N3)O)C
• InChI: InChI=1S/C30H53N3O/c1-5-33-10-6-7-25-21(11-20(3)14-28(25)33)15-24-8-9-30(34)23-17-26-22(16-29(30)31-24)12-19(2)13-27(26)32(4)18-23/h19-29,31,34H,5-18H2,1-4H3/t19-,20+,21-,22+,23-,24+,25+,26-,27+,28-,29+,30+/m1/s1
• InChI Key: UVNAIYWPELBJEE-LXRGTYLDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₃N₃O
• Molecular Weight: 471.80 g/mol
• Exact Mass: 471.41886332 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 5.50

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	99.86%	97.25%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	99.06%	95.58%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.30%	96.09%
CHEMBL238	Q01959	Dopamine transporter	95.02%	95.88%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.71%	97.09%
CHEMBL206	P03372	Estrogen receptor alpha	93.66%	97.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.97%	94.45%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.39%	92.86%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.01%	95.50%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	89.05%	91.03%
CHEMBL2581	P07339	Cathepsin D	88.83%	98.95%
CHEMBL3691	Q13822	Autotaxin	87.92%	96.39%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.06%	82.38%
CHEMBL3012	Q13946	Phosphodiesterase 7A	85.52%	99.29%
CHEMBL233	P35372	Mu opioid receptor	85.47%	97.93%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	85.41%	98.99%
CHEMBL5646	Q6L5J4	FML2_HUMAN	84.00%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.86%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.68%	92.94%
CHEMBL228	P31645	Serotonin transporter	83.60%	95.51%
CHEMBL4235	P28845	11-beta-hydroxysteroid dehydrogenase 1	83.31%	97.98%
CHEMBL1991	O14920	Inhibitor of nuclear factor kappa B kinase beta subunit	83.15%	97.15%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	82.99%	95.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.79%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.58%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	82.56%	97.05%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.45%	82.69%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.28%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.19%	100.00%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	81.81%	95.52%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	81.70%	95.52%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.59%	99.18%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	81.20%	95.27%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	80.86%	85.83%

Plants that contains it

• Huperzia lucidula

Cross-Links

• PubChem: 15450411
• LOTUS: LTS0082517
• wikiData: Q105279978