(2S,3S,4S)-4-chloro-2-[(3Z,5E)-hepta-3,5-dienyl]piperidin-3-ol
| Internal ID | fa5c48f9-ed4e-4c63-8782-8f830becda11 |
| Taxonomy | Alkaloids and derivatives |
| IUPAC Name | (2S,3S,4S)-4-chloro-2-[(3Z,5E)-hepta-3,5-dienyl]piperidin-3-ol |
| SMILES (Canonical) | CC=CC=CCCC1C(C(CCN1)Cl)O |
| SMILES (Isomeric) | C/C=C/C=C\CC[C@H]1[C@@H]([C@H](CCN1)Cl)O |
| InChI | InChI=1S/C12H20ClNO/c1-2-3-4-5-6-7-11-12(15)10(13)8-9-14-11/h2-5,10-12,14-15H,6-9H2,1H3/b3-2+,5-4-/t10-,11-,12+/m0/s1 |
| InChI Key | GEGGODVKMZQIOL-GNVPHSQHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H20ClNO |
| Molecular Weight | 229.74 g/mol |
| Exact Mass | 229.1233420 g/mol |
| Topological Polar Surface Area (TPSA) | 32.30 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.23 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S)-4-chloro-2-[(3Z,5E)-hepta-3,5-dienyl]piperidin-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2s3s4s-4-chloro-2-3z5e-hepta-35-dienylpiperidin-3-ol.jpg "2D Structure of (2S,3S,4S)-4-chloro-2-[(3Z,5E)-hepta-3,5-dienyl]piperidin-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9754 | 97.54% |
| Caco-2 | + | 0.7604 | 76.04% |
| Blood Brain Barrier | + | 0.8065 | 80.65% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6256 | 62.56% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.8852 | 88.52% |
| OATP1B3 inhibitior | + | 0.9494 | 94.94% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.6541 | 65.41% |
| P-glycoprotein inhibitior | - | 0.9585 | 95.85% |
| P-glycoprotein substrate | - | 0.7621 | 76.21% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8075 | 80.75% |
| CYP2D6 substrate | + | 0.3850 | 38.50% |
| CYP3A4 inhibition | - | 0.9446 | 94.46% |
| CYP2C9 inhibition | - | 0.8340 | 83.40% |
| CYP2C19 inhibition | - | 0.7182 | 71.82% |
| CYP2D6 inhibition | - | 0.5753 | 57.53% |
| CYP1A2 inhibition | - | 0.6039 | 60.39% |
| CYP2C8 inhibition | - | 0.8770 | 87.70% |
| CYP inhibitory promiscuity | - | 0.9074 | 90.74% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6826 | 68.26% |
| Eye corrosion | - | 0.8959 | 89.59% |
| Eye irritation | - | 0.9738 | 97.38% |
| Skin irritation | - | 0.5532 | 55.32% |
| Skin corrosion | - | 0.6951 | 69.51% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8005 | 80.05% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7705 | 77.05% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6206 | 62.06% |
| Acute Oral Toxicity (c) | III | 0.6008 | 60.08% |
| Estrogen receptor binding | - | 0.7869 | 78.69% |
| Androgen receptor binding | - | 0.4822 | 48.22% |
| Thyroid receptor binding | - | 0.6120 | 61.20% |
| Glucocorticoid receptor binding | + | 0.5453 | 54.53% |
| Aromatase binding | - | 0.7420 | 74.20% |
| PPAR gamma | - | 0.4944 | 49.44% |
| Honey bee toxicity | - | 0.8285 | 82.85% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.7697 | 76.97% |
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 | 92.42% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.36% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.34% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.22% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.43% | 83.82% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 87.80% | 94.55% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.49% | 91.11% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.13% | 85.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.87% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.83% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.71% | 100.00% |
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 | 163108897 |
| LOTUS | LTS0097982 |
| wikiData | Q105007147 |