2-(6-Heptenyl)-(6-(4-pentenyl)piperidine
| Internal ID | 8c523fea-a29d-4821-9ed4-517eacd61a87 |
| Taxonomy | Alkaloids and derivatives |
| IUPAC Name | 2-hept-6-enyl-6-pent-4-enylpiperidine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H31N/c1-3-5-7-8-10-13-17-15-11-14-16(18-17)12-9-6-4-2/h3-4,16-18H,1-2,5-15H2 |
| InChI Key | GNHYVGVLHWKRIP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H31N |
| Molecular Weight | 249.40 g/mol |
| Exact Mass | 249.245649993 g/mol |
| Topological Polar Surface Area (TPSA) | 12.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.99 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| GNHYVGVLHWKRIP-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9898 | 98.98% |
| Caco-2 | + | 0.6431 | 64.31% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.5426 | 54.26% |
| OATP2B1 inhibitior | - | 0.8537 | 85.37% |
| OATP1B1 inhibitior | + | 0.9425 | 94.25% |
| OATP1B3 inhibitior | + | 0.9483 | 94.83% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.6465 | 64.65% |
| P-glycoprotein inhibitior | - | 0.9172 | 91.72% |
| P-glycoprotein substrate | - | 0.8459 | 84.59% |
| CYP3A4 substrate | - | 0.5742 | 57.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.5602 | 56.02% |
| CYP3A4 inhibition | - | 0.9244 | 92.44% |
| CYP2C9 inhibition | - | 0.9109 | 91.09% |
| CYP2C19 inhibition | - | 0.8812 | 88.12% |
| CYP2D6 inhibition | - | 0.6765 | 67.65% |
| CYP1A2 inhibition | + | 0.5793 | 57.93% |
| CYP2C8 inhibition | - | 0.8223 | 82.23% |
| CYP inhibitory promiscuity | - | 0.8531 | 85.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6903 | 69.03% |
| Eye corrosion | + | 0.8892 | 88.92% |
| Eye irritation | + | 0.5771 | 57.71% |
| Skin irritation | + | 0.7315 | 73.15% |
| Skin corrosion | + | 0.7756 | 77.56% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3953 | 39.53% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5065 | 50.65% |
| skin sensitisation | - | 0.7429 | 74.29% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6075 | 60.75% |
| Acute Oral Toxicity (c) | III | 0.5097 | 50.97% |
| Estrogen receptor binding | + | 0.5474 | 54.74% |
| Androgen receptor binding | - | 0.7934 | 79.34% |
| Thyroid receptor binding | - | 0.5863 | 58.63% |
| Glucocorticoid receptor binding | - | 0.5253 | 52.53% |
| Aromatase binding | + | 0.5296 | 52.96% |
| PPAR gamma | + | 0.5753 | 57.53% |
| Honey bee toxicity | - | 0.7911 | 79.11% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.4498 | 44.98% |
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 |
|---|---|---|---|---|
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 95.20% | 95.92% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 91.65% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.40% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.21% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.50% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.89% | 96.09% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.25% | 99.18% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.99% | 90.08% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.67% | 95.50% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 86.04% | 92.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.52% | 98.95% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 85.39% | 95.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.54% | 89.34% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 84.38% | 97.64% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.84% | 93.99% |
| CHEMBL240 | Q12809 | HERG | 83.48% | 89.76% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.05% | 92.88% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.01% | 91.11% |
| CHEMBL228 | P31645 | Serotonin transporter | 82.43% | 95.51% |
| CHEMBL1865 | Q9UBN7 | Histone deacetylase 6 | 81.27% | 97.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.39% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.37% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.03% | 98.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 592544 |
| LOTUS | LTS0117343 |
| wikiData | Q105012549 |