12-Pyridin-3-yldodeca-4,6,8-trien-2-yl acetate
| Internal ID | 59d604d5-df0f-4716-8e77-5614680599fb |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives |
| IUPAC Name | 12-pyridin-3-yldodeca-4,6,8-trien-2-yl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H25NO2/c1-17(22-18(2)21)12-9-7-5-3-4-6-8-10-13-19-14-11-15-20-16-19/h3-7,9,11,14-17H,8,10,12-13H2,1-2H3 |
| InChI Key | CAVUFRNIBLVNLC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H25NO2 |
| Molecular Weight | 299.40 g/mol |
| Exact Mass | 299.188529040 g/mol |
| Topological Polar Surface Area (TPSA) | 39.20 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.7420 | 74.20% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5434 | 54.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8802 | 88.02% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8389 | 83.89% |
| P-glycoprotein inhibitior | - | 0.6708 | 67.08% |
| P-glycoprotein substrate | - | 0.7270 | 72.70% |
| CYP3A4 substrate | + | 0.5235 | 52.35% |
| CYP2C9 substrate | - | 0.6171 | 61.71% |
| CYP2D6 substrate | - | 0.8738 | 87.38% |
| CYP3A4 inhibition | - | 0.6450 | 64.50% |
| CYP2C9 inhibition | - | 0.7249 | 72.49% |
| CYP2C19 inhibition | - | 0.6031 | 60.31% |
| CYP2D6 inhibition | - | 0.8687 | 86.87% |
| CYP1A2 inhibition | + | 0.5873 | 58.73% |
| CYP2C8 inhibition | - | 0.5637 | 56.37% |
| CYP inhibitory promiscuity | + | 0.5312 | 53.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7428 | 74.28% |
| Carcinogenicity (trinary) | Non-required | 0.5599 | 55.99% |
| Eye corrosion | - | 0.8944 | 89.44% |
| Eye irritation | - | 0.9384 | 93.84% |
| Skin irritation | + | 0.5387 | 53.87% |
| Skin corrosion | - | 0.9562 | 95.62% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9014 | 90.14% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | + | 0.5484 | 54.84% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6442 | 64.42% |
| Acute Oral Toxicity (c) | III | 0.7291 | 72.91% |
| Estrogen receptor binding | + | 0.6981 | 69.81% |
| Androgen receptor binding | - | 0.7218 | 72.18% |
| Thyroid receptor binding | + | 0.5263 | 52.63% |
| Glucocorticoid receptor binding | + | 0.5724 | 57.24% |
| Aromatase binding | + | 0.6170 | 61.70% |
| PPAR gamma | - | 0.5079 | 50.79% |
| Honey bee toxicity | - | 0.8868 | 88.68% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5755 | 57.55% |
| Fish aquatic toxicity | - | 0.7387 | 73.87% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.28% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.36% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.52% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 93.34% | 89.76% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.99% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.19% | 94.73% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.23% | 98.59% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.01% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.94% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.54% | 89.34% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.00% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.29% | 95.89% |
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| PubChem | 85079343 |
| LOTUS | LTS0162297 |
| wikiData | Q104951991 |