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

Details

• Internal ID: bee6ae21-01a3-4d1b-95ec-00d1b4238e34
• Taxonomy: Organoheterocyclic compounds > Quinolidines
• IUPAC Name: 1-[(4aR,5R,7S,8aS)-5-[[(1R,2S,5R,7S,9S,11R,13S,17R)-2-hydroxy-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadecan-5-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
• SMILES (Canonical): CC1CC2CC3C(CCC(N3)CC4CC(CC5C4CCCN5C(=O)C)C)(C6CC2C(C1)N(C6)C)O
• SMILES (Isomeric): C[C@@H]1C[C@H]2C[C@H]3[C@](CC[C@@H](N3)C[C@H]4C[C@@H](C[C@H]5[C@@H]4CCCN5C(=O)C)C)([C@@H]6C[C@H]2[C@H](C1)N(C6)C)O
• InChI: InChI=1S/C30H51N3O2/c1-18-11-22-15-29-30(35,23-16-26(22)27(12-18)32(4)17-23)8-7-24(31-29)14-21-10-19(2)13-28-25(21)6-5-9-33(28)20(3)34/h18-19,21-29,31,35H,5-17H2,1-4H3/t18-,19+,21-,22+,23-,24-,25-,26-,27+,28+,29+,30+/m1/s1
• InChI Key: RUKJFUNEPHWKAK-CYPXRTTJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₁N₃O₂
• Molecular Weight: 485.70 g/mol
• Exact Mass: 485.39812788 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.29
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7319	73.19%
Caco-2	-	0.6957	69.57%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.4891	48.91%
OATP2B1 inhibitior	-	0.5704	57.04%
OATP1B1 inhibitior	+	0.8968	89.68%
OATP1B3 inhibitior	+	0.9431	94.31%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5053	50.53%
P-glycoprotein inhibitior	-	0.5430	54.30%
P-glycoprotein substrate	+	0.7807	78.07%
CYP3A4 substrate	+	0.6867	68.67%
CYP2C9 substrate	-	0.6104	61.04%
CYP2D6 substrate	-	0.6567	65.67%
CYP3A4 inhibition	-	0.9078	90.78%
CYP2C9 inhibition	-	0.9076	90.76%
CYP2C19 inhibition	-	0.9050	90.50%
CYP2D6 inhibition	-	0.7836	78.36%
CYP1A2 inhibition	-	0.9515	95.15%
CYP2C8 inhibition	-	0.7246	72.46%
CYP inhibitory promiscuity	-	0.9924	99.24%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6341	63.41%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.9331	93.31%
Skin irritation	-	0.7630	76.30%
Skin corrosion	-	0.8844	88.44%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7278	72.78%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	-	0.5345	53.45%
skin sensitisation	-	0.8572	85.72%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.8311	83.11%
Acute Oral Toxicity (c)	III	0.6173	61.73%
Estrogen receptor binding	+	0.6944	69.44%
Androgen receptor binding	+	0.6611	66.11%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5063	50.63%
Aromatase binding	+	0.5953	59.53%
PPAR gamma	+	0.6023	60.23%
Honey bee toxicity	-	0.7872	78.72%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.8504	85.04%

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	99.71%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.40%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.31%	94.45%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	93.88%	95.58%
CHEMBL238	Q01959	Dopamine transporter	91.59%	95.88%
CHEMBL2581	P07339	Cathepsin D	90.54%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.33%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.45%	95.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.23%	92.86%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	85.95%	98.33%
CHEMBL3691	Q13822	Autotaxin	85.26%	96.39%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.05%	82.69%
CHEMBL340	P08684	Cytochrome P450 3A4	84.36%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.08%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.62%	100.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.56%	82.38%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.53%	100.00%
CHEMBL5646	Q6L5J4	FML2_HUMAN	83.51%	100.00%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	83.31%	85.83%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.57%	97.21%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.88%	93.04%
CHEMBL233	P35372	Mu opioid receptor	81.22%	97.93%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.67%	96.77%
CHEMBL1075317	P61964	WD repeat-containing protein 5	80.18%	96.33%

Plants that contains it

• Huperzia lucidula

Cross-Links

• PubChem: 15409557
• LOTUS: LTS0179550
• wikiData: Q105245667