(2S,4E,6E,11E)-12-pyridin-3-yldodeca-4,6,11-trien-2-ol
| Internal ID | 5638bc32-b13c-49e4-baba-e4913e8e0e90 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives |
| IUPAC Name | (2S,4E,6E,11E)-12-pyridin-3-yldodeca-4,6,11-trien-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H23NO/c1-16(19)11-8-6-4-2-3-5-7-9-12-17-13-10-14-18-15-17/h2,4,6,8-10,12-16,19H,3,5,7,11H2,1H3/b4-2+,8-6+,12-9+/t16-/m0/s1 |
| InChI Key | YCYQVMYJYZMCJE-RJFWQOCHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H23NO |
| Molecular Weight | 257.37 g/mol |
| Exact Mass | 257.177964357 g/mol |
| Topological Polar Surface Area (TPSA) | 33.10 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.15 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.7569 | 75.69% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4696 | 46.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8540 | 85.40% |
| OATP1B3 inhibitior | + | 0.9580 | 95.80% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7620 | 76.20% |
| P-glycoprotein inhibitior | - | 0.8562 | 85.62% |
| P-glycoprotein substrate | - | 0.8077 | 80.77% |
| CYP3A4 substrate | - | 0.5978 | 59.78% |
| CYP2C9 substrate | - | 0.6219 | 62.19% |
| CYP2D6 substrate | - | 0.7401 | 74.01% |
| CYP3A4 inhibition | + | 0.5462 | 54.62% |
| CYP2C9 inhibition | - | 0.7096 | 70.96% |
| CYP2C19 inhibition | - | 0.5428 | 54.28% |
| CYP2D6 inhibition | - | 0.8960 | 89.60% |
| CYP1A2 inhibition | + | 0.6059 | 60.59% |
| CYP2C8 inhibition | - | 0.5944 | 59.44% |
| CYP inhibitory promiscuity | - | 0.7858 | 78.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8028 | 80.28% |
| Carcinogenicity (trinary) | Non-required | 0.6390 | 63.90% |
| Eye corrosion | - | 0.8491 | 84.91% |
| Eye irritation | - | 0.8630 | 86.30% |
| Skin irritation | + | 0.7646 | 76.46% |
| Skin corrosion | - | 0.7532 | 75.32% |
| Ames mutagenesis | - | 0.7791 | 77.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3968 | 39.68% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | + | 0.6531 | 65.31% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.5257 | 52.57% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8519 | 85.19% |
| Acute Oral Toxicity (c) | III | 0.6218 | 62.18% |
| Estrogen receptor binding | + | 0.5508 | 55.08% |
| Androgen receptor binding | - | 0.7620 | 76.20% |
| Thyroid receptor binding | + | 0.6471 | 64.71% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.6258 | 62.58% |
| PPAR gamma | + | 0.6656 | 66.56% |
| Honey bee toxicity | - | 0.9633 | 96.33% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.9577 | 95.77% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.85% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.87% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.75% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.24% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.82% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.62% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.54% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.60% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.13% | 99.17% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 83.22% | 91.73% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 80.02% | 92.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10355120 |
| LOTUS | LTS0116000 |
| wikiData | Q104402080 |