10-Acetyloxydec-2-en-4,6-diynyl 2-methylbut-2-enoate
| Internal ID | 028779e5-4df4-4f5e-8555-8cd78318620d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | 10-acetyloxydec-2-en-4,6-diynyl 2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H20O4/c1-4-15(2)17(19)21-14-12-10-8-6-5-7-9-11-13-20-16(3)18/h4,10,12H,9,11,13-14H2,1-3H3 |
| InChI Key | YBADLPPTZCDOOP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H20O4 |
| Molecular Weight | 288.34 g/mol |
| Exact Mass | 288.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.40 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9557 | 95.57% |
| Caco-2 | + | 0.5571 | 55.71% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7280 | 72.80% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.8630 | 86.30% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6648 | 66.48% |
| P-glycoprotein inhibitior | - | 0.8133 | 81.33% |
| P-glycoprotein substrate | - | 0.8325 | 83.25% |
| CYP3A4 substrate | + | 0.5779 | 57.79% |
| CYP2C9 substrate | - | 0.8003 | 80.03% |
| CYP2D6 substrate | - | 0.8929 | 89.29% |
| CYP3A4 inhibition | - | 0.7706 | 77.06% |
| CYP2C9 inhibition | - | 0.8559 | 85.59% |
| CYP2C19 inhibition | - | 0.8404 | 84.04% |
| CYP2D6 inhibition | - | 0.8930 | 89.30% |
| CYP1A2 inhibition | - | 0.7991 | 79.91% |
| CYP2C8 inhibition | - | 0.7656 | 76.56% |
| CYP inhibitory promiscuity | - | 0.7395 | 73.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6123 | 61.23% |
| Carcinogenicity (trinary) | Non-required | 0.6543 | 65.43% |
| Eye corrosion | + | 0.5185 | 51.85% |
| Eye irritation | - | 0.8792 | 87.92% |
| Skin irritation | + | 0.6139 | 61.39% |
| Skin corrosion | - | 0.9115 | 91.15% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6444 | 64.44% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.7303 | 73.03% |
| skin sensitisation | - | 0.5467 | 54.67% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.9000 | 90.00% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.8525 | 85.25% |
| Acute Oral Toxicity (c) | III | 0.8586 | 85.86% |
| Estrogen receptor binding | - | 0.5883 | 58.83% |
| Androgen receptor binding | - | 0.5592 | 55.92% |
| Thyroid receptor binding | + | 0.6050 | 60.50% |
| Glucocorticoid receptor binding | - | 0.5734 | 57.34% |
| Aromatase binding | + | 0.5357 | 53.57% |
| PPAR gamma | - | 0.5692 | 56.92% |
| Honey bee toxicity | - | 0.8057 | 80.57% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9104 | 91.04% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.86% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.99% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.99% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.53% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.38% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.78% | 95.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163078046 |
| LOTUS | LTS0120476 |
| wikiData | Q105345740 |