5-[(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: 3541b2cd-b3b8-49d5-8b3b-ce47073c71c2
• Taxonomy: Organoheterocyclic compounds > Quinolidines
• IUPAC Name: 5-[(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): CCN1CCCC2C1CC(CC2CC3CCC4(C5CC6C(CC(CC6N(C5)C)C)CC4N3)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
• InChI Key: UVNAIYWPELBJEE-UHFFFAOYSA-N
• Popularity: 1 reference 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
• Atomic LogP (AlogP): 4.76
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8305	83.05%
Caco-2	-	0.6335	63.35%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.7074	70.74%
OATP2B1 inhibitior	-	0.5752	57.52%
OATP1B1 inhibitior	+	0.9007	90.07%
OATP1B3 inhibitior	+	0.9407	94.07%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.5971	59.71%
P-glycoprotein inhibitior	-	0.6025	60.25%
P-glycoprotein substrate	+	0.7814	78.14%
CYP3A4 substrate	+	0.6479	64.79%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.6005	60.05%
CYP3A4 inhibition	-	0.9492	94.92%
CYP2C9 inhibition	-	0.9193	91.93%
CYP2C19 inhibition	-	0.9353	93.53%
CYP2D6 inhibition	-	0.6963	69.63%
CYP1A2 inhibition	-	0.9348	93.48%
CYP2C8 inhibition	-	0.6367	63.67%
CYP inhibitory promiscuity	-	0.9933	99.33%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6483	64.83%
Eye corrosion	-	0.9755	97.55%
Eye irritation	-	0.9037	90.37%
Skin irritation	-	0.7153	71.53%
Skin corrosion	-	0.7943	79.43%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7280	72.80%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	-	0.5204	52.04%
skin sensitisation	-	0.8331	83.31%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.9444	94.44%
Acute Oral Toxicity (c)	III	0.6330	63.30%
Estrogen receptor binding	+	0.7482	74.82%
Androgen receptor binding	+	0.6434	64.34%
Thyroid receptor binding	+	0.5667	56.67%
Glucocorticoid receptor binding	+	0.5486	54.86%
Aromatase binding	+	0.6548	65.48%
PPAR gamma	+	0.6306	63.06%
Honey bee toxicity	-	0.8021	80.21%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.8093	80.93%

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: 162943339
• LOTUS: LTS0012311
• wikiData: Q105279979