(E)-4-phenyl-3-(pyridine-2-yl)but-2-en-1-ol
| Internal ID | 500999ec-e044-4bd0-86e7-4a950a3c2187 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives |
| IUPAC Name | (E)-4-phenyl-3-pyridin-2-ylbut-2-en-1-ol |
| SMILES (Canonical) | C1=CC=C(C=C1)CC(=CCO)C2=CC=CC=N2 |
| SMILES (Isomeric) | C1=CC=C(C=C1)C/C(=C\CO)/C2=CC=CC=N2 |
| InChI | InChI=1S/C15H15NO/c17-11-9-14(15-8-4-5-10-16-15)12-13-6-2-1-3-7-13/h1-10,17H,11-12H2/b14-9+ |
| InChI Key | UTVNYKLBXWXEQP-NTEUORMPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H15NO |
| Molecular Weight | 225.28 g/mol |
| Exact Mass | 225.115364102 g/mol |
| Topological Polar Surface Area (TPSA) | 33.10 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.70 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| (E)-4-phenyl-3-(pyridine-2-yl)but-2-en-1-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9795 | 97.95% |
| Caco-2 | + | 0.7813 | 78.13% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5673 | 56.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9461 | 94.61% |
| OATP1B3 inhibitior | + | 0.9458 | 94.58% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6463 | 64.63% |
| P-glycoprotein inhibitior | - | 0.9706 | 97.06% |
| P-glycoprotein substrate | - | 0.9405 | 94.05% |
| CYP3A4 substrate | - | 0.6709 | 67.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8036 | 80.36% |
| CYP3A4 inhibition | + | 0.5411 | 54.11% |
| CYP2C9 inhibition | + | 0.6406 | 64.06% |
| CYP2C19 inhibition | + | 0.6918 | 69.18% |
| CYP2D6 inhibition | + | 0.5636 | 56.36% |
| CYP1A2 inhibition | + | 0.7108 | 71.08% |
| CYP2C8 inhibition | + | 0.4759 | 47.59% |
| CYP inhibitory promiscuity | + | 0.6847 | 68.47% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7228 | 72.28% |
| Carcinogenicity (trinary) | Non-required | 0.7041 | 70.41% |
| Eye corrosion | - | 0.9746 | 97.46% |
| Eye irritation | + | 0.7566 | 75.66% |
| Skin irritation | - | 0.5779 | 57.79% |
| Skin corrosion | - | 0.8596 | 85.96% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7734 | 77.34% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.6071 | 60.71% |
| skin sensitisation | - | 0.6063 | 60.63% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8047 | 80.47% |
| Acute Oral Toxicity (c) | III | 0.7551 | 75.51% |
| Estrogen receptor binding | + | 0.7263 | 72.63% |
| Androgen receptor binding | - | 0.7404 | 74.04% |
| Thyroid receptor binding | - | 0.7454 | 74.54% |
| Glucocorticoid receptor binding | - | 0.6650 | 66.50% |
| Aromatase binding | + | 0.8294 | 82.94% |
| PPAR gamma | + | 0.8221 | 82.21% |
| Honey bee toxicity | - | 0.9672 | 96.72% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.6562 | 65.62% |
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 |
|---|---|---|---|---|
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.49% | 94.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.35% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.48% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.86% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.56% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.73% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.69% | 91.11% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 82.85% | 88.00% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 82.09% | 93.81% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.30% | 89.44% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.88% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.77% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16126653 |
| LOTUS | LTS0065722 |
| wikiData | Q75064376 |