(4aS,5R,7S,8aS)-1,7-dimethyl-5-[[(2R)-piperidin-2-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
| Internal ID | fcd05a70-faf6-40ac-8d45-0a5d299834e0 |
| Taxonomy | Organoheterocyclic compounds > Quinolidines |
| IUPAC Name | (4aS,5R,7S,8aS)-1,7-dimethyl-5-[[(2R)-piperidin-2-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline |
| SMILES (Canonical) | CC1CC(C2CCCN(C2C1)C)CC3CCCCN3 |
| SMILES (Isomeric) | C[C@H]1C[C@@H]([C@@H]2CCCN([C@H]2C1)C)C[C@H]3CCCCN3 |
| InChI | InChI=1S/C17H32N2/c1-13-10-14(12-15-6-3-4-8-18-15)16-7-5-9-19(2)17(16)11-13/h13-18H,3-12H2,1-2H3/t13-,14+,15+,16-,17-/m0/s1 |
| InChI Key | PDUPMKGQCAJLPD-BIVLZKPYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H32N2 |
| Molecular Weight | 264.40 g/mol |
| Exact Mass | 264.256549029 g/mol |
| Topological Polar Surface Area (TPSA) | 15.30 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.28 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (4aS,5R,7S,8aS)-1,7-dimethyl-5-[[(2R)-piperidin-2-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline](https://plantaedb.com/storage/docs/compounds/2023/11/fc4c57c0-8633-11ee-a523-a7426fdf8b51.jpg "2D Structure of (4aS,5R,7S,8aS)-1,7-dimethyl-5-[[(2R)-piperidin-2-yl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9593 | 95.93% |
| Caco-2 | + | 0.8270 | 82.70% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.8746 | 87.46% |
| OATP2B1 inhibitior | - | 0.8505 | 85.05% |
| OATP1B1 inhibitior | + | 0.9112 | 91.12% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.6767 | 67.67% |
| P-glycoprotein inhibitior | - | 0.8983 | 89.83% |
| P-glycoprotein substrate | + | 0.5670 | 56.70% |
| CYP3A4 substrate | + | 0.5313 | 53.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.7001 | 70.01% |
| CYP3A4 inhibition | - | 0.9587 | 95.87% |
| CYP2C9 inhibition | - | 0.9698 | 96.98% |
| CYP2C19 inhibition | - | 0.9689 | 96.89% |
| CYP2D6 inhibition | - | 0.8561 | 85.61% |
| CYP1A2 inhibition | - | 0.8397 | 83.97% |
| CYP2C8 inhibition | - | 0.9114 | 91.14% |
| CYP inhibitory promiscuity | - | 0.9908 | 99.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7542 | 75.42% |
| Eye corrosion | - | 0.7544 | 75.44% |
| Eye irritation | - | 0.8551 | 85.51% |
| Skin irritation | - | 0.5420 | 54.20% |
| Skin corrosion | + | 0.7208 | 72.08% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3850 | 38.50% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6659 | 66.59% |
| skin sensitisation | - | 0.8938 | 89.38% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8271 | 82.71% |
| Acute Oral Toxicity (c) | III | 0.5885 | 58.85% |
| Estrogen receptor binding | - | 0.5464 | 54.64% |
| Androgen receptor binding | - | 0.5568 | 55.68% |
| Thyroid receptor binding | + | 0.5205 | 52.05% |
| Glucocorticoid receptor binding | - | 0.6331 | 63.31% |
| Aromatase binding | - | 0.6091 | 60.91% |
| PPAR gamma | - | 0.8412 | 84.12% |
| Honey bee toxicity | - | 0.8550 | 85.50% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.5624 | 56.24% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.24% | 97.25% |
| CHEMBL238 | Q01959 | Dopamine transporter | 97.27% | 95.88% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.65% | 96.09% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 95.16% | 99.18% |
| CHEMBL228 | P31645 | Serotonin transporter | 93.85% | 95.51% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.23% | 97.09% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 92.54% | 90.71% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 92.20% | 95.58% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.06% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.60% | 93.67% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.81% | 93.04% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 86.66% | 98.99% |
| CHEMBL3105 | P09874 | Poly [ADP-ribose] polymerase-1 | 85.18% | 93.90% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 85.14% | 90.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.95% | 95.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.20% | 95.93% |
| CHEMBL3837 | P07711 | Cathepsin L | 82.72% | 96.61% |
| CHEMBL1991 | O14920 | Inhibitor of nuclear factor kappa B kinase beta subunit | 82.22% | 97.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.94% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.26% | 91.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163026406 |
| LOTUS | LTS0114236 |
| wikiData | Q105206778 |