2-(4-Pentenyl)-6-pentylpiperidine
| Internal ID | 380c5811-1e40-4a3a-8218-97581cca6cf0 |
| Taxonomy | Alkaloids and derivatives |
| IUPAC Name | 2-pent-4-enyl-6-pentylpiperidine |
| SMILES (Canonical) | CCCCCC1CCCC(N1)CCCC=C |
| SMILES (Isomeric) | CCCCCC1CCCC(N1)CCCC=C |
| InChI | InChI=1S/C15H29N/c1-3-5-7-10-14-12-9-13-15(16-14)11-8-6-4-2/h3,14-16H,1,4-13H2,2H3 |
| InChI Key | PUPRMDZKLKQJOS-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H29N |
| Molecular Weight | 223.40 g/mol |
| Exact Mass | 223.229999929 g/mol |
| Topological Polar Surface Area (TPSA) | 12.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.43 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| PUPRMDZKLKQJOS-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.7875 | 78.75% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.6897 | 68.97% |
| OATP2B1 inhibitior | - | 0.8515 | 85.15% |
| OATP1B1 inhibitior | + | 0.9061 | 90.61% |
| OATP1B3 inhibitior | + | 0.9345 | 93.45% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.6846 | 68.46% |
| P-glycoprotein inhibitior | - | 0.9498 | 94.98% |
| P-glycoprotein substrate | - | 0.6944 | 69.44% |
| CYP3A4 substrate | - | 0.5505 | 55.05% |
| CYP2C9 substrate | - | 0.8039 | 80.39% |
| CYP2D6 substrate | + | 0.5000 | 50.00% |
| CYP3A4 inhibition | - | 0.9036 | 90.36% |
| CYP2C9 inhibition | - | 0.8618 | 86.18% |
| CYP2C19 inhibition | - | 0.8213 | 82.13% |
| CYP2D6 inhibition | - | 0.7820 | 78.20% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.7804 | 78.04% |
| CYP inhibitory promiscuity | - | 0.7989 | 79.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6987 | 69.87% |
| Eye corrosion | + | 0.7748 | 77.48% |
| Eye irritation | - | 0.5849 | 58.49% |
| Skin irritation | + | 0.6484 | 64.84% |
| Skin corrosion | + | 0.7073 | 70.73% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5314 | 53.14% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5341 | 53.41% |
| skin sensitisation | - | 0.6215 | 62.15% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4931 | 49.31% |
| Acute Oral Toxicity (c) | III | 0.6413 | 64.13% |
| Estrogen receptor binding | - | 0.7246 | 72.46% |
| Androgen receptor binding | - | 0.7339 | 73.39% |
| Thyroid receptor binding | - | 0.6443 | 64.43% |
| Glucocorticoid receptor binding | - | 0.5883 | 58.83% |
| Aromatase binding | - | 0.7458 | 74.58% |
| PPAR gamma | - | 0.5659 | 56.59% |
| Honey bee toxicity | - | 0.9387 | 93.87% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6148 | 61.48% |
| Fish aquatic toxicity | + | 0.9488 | 94.88% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 98.45% | 89.76% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.74% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.20% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.16% | 96.09% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 91.09% | 90.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.03% | 97.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 90.82% | 97.05% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.97% | 97.79% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 89.69% | 99.18% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.64% | 94.45% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.48% | 91.81% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.16% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.65% | 100.00% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 87.24% | 85.40% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.48% | 92.88% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.31% | 97.29% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.48% | 95.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.42% | 89.34% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.41% | 92.86% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.82% | 97.64% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.07% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.76% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.17% | 96.21% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.84% | 97.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.02% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.79% | 95.89% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.38% | 97.64% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.13% | 96.00% |
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 | 592515 |
| LOTUS | LTS0065789 |
| wikiData | Q105215219 |