(2S,4S)-2-[(1E,3E)-penta-1,3-dienyl]piperidin-4-ol
| Internal ID | d35215f7-d717-4ab8-b296-201263e13dd4 |
| Taxonomy | Organoheterocyclic compounds > Piperidines |
| IUPAC Name | (2S,4S)-2-[(1E,3E)-penta-1,3-dienyl]piperidin-4-ol |
| SMILES (Canonical) | CC=CC=CC1CC(CCN1)O |
| SMILES (Isomeric) | C/C=C/C=C/[C@@H]1C[C@H](CCN1)O |
| InChI | InChI=1S/C10H17NO/c1-2-3-4-5-9-8-10(12)6-7-11-9/h2-5,9-12H,6-8H2,1H3/b3-2+,5-4+/t9-,10+/m1/s1 |
| InChI Key | HUJDEHIXVKEMDT-OOPZPQMLSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C10H17NO |
| Molecular Weight | 167.25 g/mol |
| Exact Mass | 167.131014166 g/mol |
| Topological Polar Surface Area (TPSA) | 32.30 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.23 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (2S,4S)-2-[(1E,3E)-penta-1,3-dienyl]piperidin-4-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2s4s-2-1e3e-penta-13-dienylpiperidin-4-ol.jpg "2D Structure of (2S,4S)-2-[(1E,3E)-penta-1,3-dienyl]piperidin-4-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9747 | 97.47% |
| Caco-2 | + | 0.8739 | 87.39% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4812 | 48.12% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.9171 | 91.71% |
| OATP1B3 inhibitior | + | 0.9540 | 95.40% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.9279 | 92.79% |
| P-glycoprotein inhibitior | - | 0.9897 | 98.97% |
| P-glycoprotein substrate | - | 0.7748 | 77.48% |
| CYP3A4 substrate | - | 0.5531 | 55.31% |
| CYP2C9 substrate | - | 0.5973 | 59.73% |
| CYP2D6 substrate | + | 0.4177 | 41.77% |
| CYP3A4 inhibition | - | 0.9923 | 99.23% |
| CYP2C9 inhibition | - | 0.9486 | 94.86% |
| CYP2C19 inhibition | - | 0.9676 | 96.76% |
| CYP2D6 inhibition | - | 0.7822 | 78.22% |
| CYP1A2 inhibition | - | 0.9104 | 91.04% |
| CYP2C8 inhibition | - | 0.9277 | 92.77% |
| CYP inhibitory promiscuity | - | 0.9831 | 98.31% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6995 | 69.95% |
| Eye corrosion | + | 0.4741 | 47.41% |
| Eye irritation | - | 0.8211 | 82.11% |
| Skin irritation | + | 0.6054 | 60.54% |
| Skin corrosion | - | 0.5918 | 59.18% |
| Ames mutagenesis | - | 0.6773 | 67.73% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4371 | 43.71% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6163 | 61.63% |
| skin sensitisation | - | 0.8155 | 81.55% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6126 | 61.26% |
| Acute Oral Toxicity (c) | III | 0.6693 | 66.93% |
| Estrogen receptor binding | - | 0.8793 | 87.93% |
| Androgen receptor binding | - | 0.7834 | 78.34% |
| Thyroid receptor binding | - | 0.6311 | 63.11% |
| Glucocorticoid receptor binding | - | 0.4838 | 48.38% |
| Aromatase binding | - | 0.8462 | 84.62% |
| PPAR gamma | - | 0.6586 | 65.86% |
| Honey bee toxicity | - | 0.8749 | 87.49% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.9809 | 98.09% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.95% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.42% | 83.82% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 92.23% | 95.58% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.63% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.56% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.12% | 95.93% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 86.53% | 94.55% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.73% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.32% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10241170 |
| LOTUS | LTS0013325 |
| wikiData | Q105033807 |