5-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-pyridin-3-yl-1,3-oxazole
| Internal ID | 079615b7-ba36-4a28-921b-e3316c9ce56a |
| Taxonomy | Organoheterocyclic compounds > Azoles > Oxazoles > Phenyl-1,3-oxazoles |
| IUPAC Name | 5-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-pyridin-3-yl-1,3-oxazole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H26N2O2/c1-18(2)6-4-7-19(3)13-15-27-22-11-9-20(10-12-22)23-17-26-24(28-23)21-8-5-14-25-16-21/h5-6,8-14,16-17H,4,7,15H2,1-3H3/b19-13+ |
| InChI Key | SCOSSTFYVOJNFI-CPNJWEJPSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H26N2O2 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.199428076 g/mol |
| Topological Polar Surface Area (TPSA) | 48.20 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 6.48 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 5-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-pyridin-3-yl-1,3-oxazole](https://plantaedb.com/storage/docs/compounds/2023/11/5-4-2e-37-dimethylocta-26-dienoxyphenyl-2-pyridin-3-yl-13-oxazole.jpg "2D Structure of 5-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-2-pyridin-3-yl-1,3-oxazole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | - | 0.5240 | 52.40% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7045 | 70.45% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.9192 | 91.92% |
| OATP1B3 inhibitior | + | 0.9299 | 92.99% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9576 | 95.76% |
| P-glycoprotein inhibitior | + | 0.8385 | 83.85% |
| P-glycoprotein substrate | - | 0.7950 | 79.50% |
| CYP3A4 substrate | + | 0.5481 | 54.81% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.6887 | 68.87% |
| CYP3A4 inhibition | + | 0.8262 | 82.62% |
| CYP2C9 inhibition | + | 0.5419 | 54.19% |
| CYP2C19 inhibition | + | 0.6679 | 66.79% |
| CYP2D6 inhibition | - | 0.8682 | 86.82% |
| CYP1A2 inhibition | + | 0.6394 | 63.94% |
| CYP2C8 inhibition | + | 0.8773 | 87.73% |
| CYP inhibitory promiscuity | + | 0.8869 | 88.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6008 | 60.08% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9087 | 90.87% |
| Skin irritation | - | 0.7995 | 79.95% |
| Skin corrosion | - | 0.9302 | 93.02% |
| Ames mutagenesis | - | 0.6070 | 60.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9814 | 98.14% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7971 | 79.71% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7751 | 77.51% |
| Acute Oral Toxicity (c) | III | 0.6747 | 67.47% |
| Estrogen receptor binding | + | 0.8219 | 82.19% |
| Androgen receptor binding | + | 0.6107 | 61.07% |
| Thyroid receptor binding | + | 0.7208 | 72.08% |
| Glucocorticoid receptor binding | + | 0.7308 | 73.08% |
| Aromatase binding | + | 0.6202 | 62.02% |
| PPAR gamma | + | 0.8413 | 84.13% |
| Honey bee toxicity | - | 0.8547 | 85.47% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9739 | 97.39% |
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 |
|---|---|---|---|---|
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 96.03% | 97.53% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.76% | 94.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 94.17% | 85.30% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.11% | 99.17% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 92.58% | 83.57% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 92.54% | 93.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.10% | 86.33% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 92.02% | 92.51% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.01% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.63% | 98.95% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.32% | 93.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.36% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.64% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.76% | 91.11% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.58% | 93.31% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.07% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.59% | 96.09% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 83.60% | 88.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.82% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.73% | 99.15% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.35% | 96.25% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.02% | 92.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 137649229 |
| LOTUS | LTS0175237 |
| wikiData | Q105250316 |