(1S,7R,9R,10S)-1-[(2R)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-2-ene
| Internal ID | 74f00971-abb3-4357-a6fd-1c115e6858b3 |
| Taxonomy | Organoheterocyclic compounds > Quinolizidines |
| IUPAC Name | (1S,7R,9R,10S)-1-[(2R)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-2-ene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H33N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-18,21H,1-14H2/t15-,16-,17+,18-,20+/m1/s1 |
| InChI Key | LHZDKNLVYWYRSS-NUABRCLCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H33N3 |
| Molecular Weight | 315.50 g/mol |
| Exact Mass | 315.267448065 g/mol |
| Topological Polar Surface Area (TPSA) | 27.60 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.24 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,7R,9R,10S)-1-[(2R)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-2-ene](https://plantaedb.com/storage/docs/compounds/2023/11/1s7r9r10s-1-2r-piperidin-2-yl-315-diazatetracyclo77102701015heptadec-2-ene.jpg "2D Structure of (1S,7R,9R,10S)-1-[(2R)-piperidin-2-yl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-2-ene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9611 | 96.11% |
| Caco-2 | + | 0.5126 | 51.26% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.6304 | 63.04% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.9401 | 94.01% |
| OATP1B3 inhibitior | + | 0.9454 | 94.54% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | + | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.4748 | 47.48% |
| P-glycoprotein inhibitior | - | 0.9301 | 93.01% |
| P-glycoprotein substrate | + | 0.5581 | 55.81% |
| CYP3A4 substrate | + | 0.6033 | 60.33% |
| CYP2C9 substrate | - | 0.8092 | 80.92% |
| CYP2D6 substrate | + | 0.5408 | 54.08% |
| CYP3A4 inhibition | - | 0.7506 | 75.06% |
| CYP2C9 inhibition | - | 0.9458 | 94.58% |
| CYP2C19 inhibition | - | 0.9525 | 95.25% |
| CYP2D6 inhibition | - | 0.5719 | 57.19% |
| CYP1A2 inhibition | - | 0.8087 | 80.87% |
| CYP2C8 inhibition | - | 0.7648 | 76.48% |
| CYP inhibitory promiscuity | - | 0.9468 | 94.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7316 | 73.16% |
| Eye corrosion | - | 0.7475 | 74.75% |
| Eye irritation | - | 0.9315 | 93.15% |
| Skin irritation | - | 0.5829 | 58.29% |
| Skin corrosion | - | 0.5067 | 50.67% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5378 | 53.78% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8376 | 83.76% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5761 | 57.61% |
| Acute Oral Toxicity (c) | III | 0.4671 | 46.71% |
| Estrogen receptor binding | + | 0.6524 | 65.24% |
| Androgen receptor binding | + | 0.5600 | 56.00% |
| Thyroid receptor binding | - | 0.5951 | 59.51% |
| Glucocorticoid receptor binding | - | 0.5811 | 58.11% |
| Aromatase binding | - | 0.6764 | 67.64% |
| PPAR gamma | - | 0.8040 | 80.40% |
| Honey bee toxicity | - | 0.8142 | 81.42% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.8200 | 82.00% |
| Fish aquatic toxicity | - | 0.7479 | 74.79% |
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 |
|---|---|---|---|---|
| CHEMBL238 | Q01959 | Dopamine transporter | 96.06% | 95.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.84% | 97.09% |
| CHEMBL228 | P31645 | Serotonin transporter | 92.14% | 95.51% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 90.91% | 98.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.57% | 96.09% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 90.53% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.35% | 93.40% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.81% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.67% | 93.04% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.30% | 90.08% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 87.27% | 94.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.25% | 95.89% |
| CHEMBL4235 | P28845 | 11-beta-hydroxysteroid dehydrogenase 1 | 86.69% | 97.98% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.40% | 98.10% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 85.84% | 96.06% |
| CHEMBL3023 | Q9NRA0 | Sphingosine kinase 2 | 85.02% | 95.61% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.89% | 96.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.84% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.48% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.04% | 98.95% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.46% | 98.33% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.40% | 88.56% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 83.30% | 99.29% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.98% | 82.69% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.56% | 93.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.55% | 86.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.76% | 93.10% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.69% | 94.00% |
| CHEMBL1938212 | Q9UPP1 | Histone lysine demethylase PHF8 | 80.36% | 98.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163085619 |
| LOTUS | LTS0174961 |
| wikiData | Q105152064 |