2-[(1E,3E)-1,3-Pentadien-1-yl]pyridine
| Internal ID | e110e187-f788-4b9b-ae27-4da2b6230617 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives |
| IUPAC Name | 2-[(1E,3E)-penta-1,3-dienyl]pyridine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H11N/c1-2-3-4-7-10-8-5-6-9-11-10/h2-9H,1H3/b3-2+,7-4+ |
| InChI Key | KCWKODUGOSBCLW-AOGGBPEJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H11N |
| Molecular Weight | 145.20 g/mol |
| Exact Mass | 145.089149355 g/mol |
| Topological Polar Surface Area (TPSA) | 12.90 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.67 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 203435-04-5 |
![2D Structure of 2-[(1E,3E)-1,3-Pentadien-1-yl]pyridine](https://plantaedb.com/storage/docs/compounds/2023/11/2-1e3e-13-pentadien-1-ylpyridine.jpg "2D Structure of 2-[(1E,3E)-1,3-Pentadien-1-yl]pyridine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.9338 | 93.38% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.3955 | 39.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9396 | 93.96% |
| OATP1B3 inhibitior | + | 0.9672 | 96.72% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7597 | 75.97% |
| P-glycoprotein inhibitior | - | 0.9863 | 98.63% |
| P-glycoprotein substrate | - | 0.9539 | 95.39% |
| CYP3A4 substrate | - | 0.6825 | 68.25% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.8485 | 84.85% |
| CYP3A4 inhibition | - | 0.9470 | 94.70% |
| CYP2C9 inhibition | + | 0.6137 | 61.37% |
| CYP2C19 inhibition | + | 0.5304 | 53.04% |
| CYP2D6 inhibition | - | 0.6166 | 61.66% |
| CYP1A2 inhibition | + | 0.6627 | 66.27% |
| CYP2C8 inhibition | - | 0.7642 | 76.42% |
| CYP inhibitory promiscuity | - | 0.8316 | 83.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Non-required | 0.5481 | 54.81% |
| Eye corrosion | + | 0.9773 | 97.73% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | + | 0.9480 | 94.80% |
| Skin corrosion | + | 0.6987 | 69.87% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6607 | 66.07% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6074 | 60.74% |
| skin sensitisation | + | 0.9052 | 90.52% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.8282 | 82.82% |
| Estrogen receptor binding | - | 0.5670 | 56.70% |
| Androgen receptor binding | - | 0.7928 | 79.28% |
| Thyroid receptor binding | - | 0.7963 | 79.63% |
| Glucocorticoid receptor binding | - | 0.6706 | 67.06% |
| Aromatase binding | - | 0.6622 | 66.22% |
| PPAR gamma | - | 0.7992 | 79.92% |
| Honey bee toxicity | - | 0.9672 | 96.72% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.7106 | 71.06% |
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 |
|---|---|---|---|---|
| CHEMBL2039 | P27338 | Monoamine oxidase B | 93.23% | 92.51% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 90.87% | 92.97% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.20% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.02% | 94.73% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.10% | 93.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.82% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.67% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.41% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.29% | 94.62% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.07% | 90.24% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.65% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.55% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.74% | 91.11% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 80.06% | 88.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10898839 |
| LOTUS | LTS0160442 |
| wikiData | Q105138983 |