12-Pyridin-3-yldodeca-5,8,10-trien-2-yl acetate
| Internal ID | 2a758821-80f4-442e-b6dd-80f0fc558f17 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives |
| IUPAC Name | 12-pyridin-3-yldodeca-5,8,10-trien-2-yl acetate |
| SMILES (Canonical) | CC(CCC=CCC=CC=CCC1=CN=CC=C1)OC(=O)C |
| SMILES (Isomeric) | CC(CCC=CCC=CC=CCC1=CN=CC=C1)OC(=O)C |
| 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/h4-8,10-11,14-17H,3,9,12-13H2,1-2H3 |
| InChI Key | BAXOOIWJRVTJKA-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 | 4.30 |
| 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 | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.6282 | 62.82% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Plasma membrane | 0.5396 | 53.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8678 | 86.78% |
| OATP1B3 inhibitior | + | 0.9219 | 92.19% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8550 | 85.50% |
| P-glycoprotein inhibitior | - | 0.6286 | 62.86% |
| P-glycoprotein substrate | - | 0.6831 | 68.31% |
| CYP3A4 substrate | - | 0.5094 | 50.94% |
| CYP2C9 substrate | - | 0.6171 | 61.71% |
| CYP2D6 substrate | - | 0.8738 | 87.38% |
| CYP3A4 inhibition | - | 0.5590 | 55.90% |
| CYP2C9 inhibition | - | 0.7298 | 72.98% |
| CYP2C19 inhibition | - | 0.6341 | 63.41% |
| CYP2D6 inhibition | - | 0.8369 | 83.69% |
| CYP1A2 inhibition | + | 0.5577 | 55.77% |
| CYP2C8 inhibition | - | 0.7232 | 72.32% |
| CYP inhibitory promiscuity | - | 0.5152 | 51.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7928 | 79.28% |
| Carcinogenicity (trinary) | Non-required | 0.6540 | 65.40% |
| Eye corrosion | - | 0.8949 | 89.49% |
| Eye irritation | - | 0.9605 | 96.05% |
| Skin irritation | - | 0.5417 | 54.17% |
| Skin corrosion | - | 0.9780 | 97.80% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8646 | 86.46% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.5494 | 54.94% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.5976 | 59.76% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6315 | 63.15% |
| Acute Oral Toxicity (c) | III | 0.7531 | 75.31% |
| Estrogen receptor binding | + | 0.6107 | 61.07% |
| Androgen receptor binding | - | 0.8007 | 80.07% |
| Thyroid receptor binding | - | 0.5435 | 54.35% |
| Glucocorticoid receptor binding | - | 0.5872 | 58.72% |
| Aromatase binding | + | 0.5536 | 55.36% |
| PPAR gamma | - | 0.5182 | 51.82% |
| Honey bee toxicity | - | 0.8971 | 89.71% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5655 | 56.55% |
| Fish aquatic toxicity | + | 0.8297 | 82.97% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.26% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.04% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.84% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.88% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.17% | 94.73% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.36% | 98.59% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.16% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.60% | 95.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.55% | 89.34% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.30% | 94.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.60% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73825926 |
| LOTUS | LTS0132391 |
| wikiData | Q104922518 |