(2S,3R,6S)-6-(furan-3-yl)-3-methyl-2-(3-methylbut-2-enyl)piperidine
| Internal ID | ee31c4d1-0602-43a5-bfac-df446c5aece5 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Aralkylamines |
| IUPAC Name | (2S,3R,6S)-6-(furan-3-yl)-3-methyl-2-(3-methylbut-2-enyl)piperidine |
| SMILES (Canonical) | CC1CCC(NC1CC=C(C)C)C2=COC=C2 |
| SMILES (Isomeric) | C[C@@H]1CC[C@H](N[C@H]1CC=C(C)C)C2=COC=C2 |
| InChI | InChI=1S/C15H23NO/c1-11(2)4-6-14-12(3)5-7-15(16-14)13-8-9-17-10-13/h4,8-10,12,14-16H,5-7H2,1-3H3/t12-,14+,15+/m1/s1 |
| InChI Key | WUDDGBDUMAQJQV-SNPRPXQTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H23NO |
| Molecular Weight | 233.35 g/mol |
| Exact Mass | 233.177964357 g/mol |
| Topological Polar Surface Area (TPSA) | 25.20 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.07 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.7712 | 77.12% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4067 | 40.67% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.8259 | 82.59% |
| OATP1B3 inhibitior | + | 0.9360 | 93.60% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.8697 | 86.97% |
| P-glycoprotein inhibitior | - | 0.9159 | 91.59% |
| P-glycoprotein substrate | - | 0.7599 | 75.99% |
| CYP3A4 substrate | + | 0.5050 | 50.50% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | + | 0.5000 | 50.00% |
| CYP3A4 inhibition | - | 0.7787 | 77.87% |
| CYP2C9 inhibition | - | 0.6454 | 64.54% |
| CYP2C19 inhibition | - | 0.6277 | 62.77% |
| CYP2D6 inhibition | - | 0.7355 | 73.55% |
| CYP1A2 inhibition | + | 0.5982 | 59.82% |
| CYP2C8 inhibition | - | 0.7232 | 72.32% |
| CYP inhibitory promiscuity | + | 0.6161 | 61.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6555 | 65.55% |
| Eye corrosion | - | 0.9774 | 97.74% |
| Eye irritation | - | 0.9655 | 96.55% |
| Skin irritation | - | 0.6720 | 67.20% |
| Skin corrosion | - | 0.7921 | 79.21% |
| Ames mutagenesis | - | 0.7670 | 76.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7556 | 75.56% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6892 | 68.92% |
| skin sensitisation | - | 0.7481 | 74.81% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7091 | 70.91% |
| Acute Oral Toxicity (c) | III | 0.6085 | 60.85% |
| Estrogen receptor binding | - | 0.8315 | 83.15% |
| Androgen receptor binding | - | 0.7563 | 75.63% |
| Thyroid receptor binding | - | 0.6179 | 61.79% |
| Glucocorticoid receptor binding | - | 0.8129 | 81.29% |
| Aromatase binding | - | 0.7396 | 73.96% |
| PPAR gamma | - | 0.6888 | 68.88% |
| Honey bee toxicity | - | 0.9307 | 93.07% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9610 | 96.10% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.16% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.92% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.10% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.06% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.13% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.17% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.64% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.06% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.18% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.84% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.68% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10944360 |
| LOTUS | LTS0010707 |
| wikiData | Q104251126 |