(2E,4E,6S,8E,13R)-13-acetyloxy-6-hydroxytetradeca-2,4,8-trienoic acid
| Internal ID | cd73f884-4cb6-47e5-923b-7ffebaed8b67 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (2E,4E,6S,8E,13R)-13-acetyloxy-6-hydroxytetradeca-2,4,8-trienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H24O5/c1-13(21-14(2)17)9-5-3-4-6-10-15(18)11-7-8-12-16(19)20/h4,6-8,11-13,15,18H,3,5,9-10H2,1-2H3,(H,19,20)/b6-4+,11-7+,12-8+/t13-,15+/m1/s1 |
| InChI Key | CFFRJDASPYBVKV-XMUXOCQBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H24O5 |
| Molecular Weight | 296.36 g/mol |
| Exact Mass | 296.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.61 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9424 | 94.24% |
| Caco-2 | + | 0.6365 | 63.65% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8277 | 82.77% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8899 | 88.99% |
| OATP1B3 inhibitior | + | 0.9409 | 94.09% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.4615 | 46.15% |
| P-glycoprotein inhibitior | - | 0.8478 | 84.78% |
| P-glycoprotein substrate | - | 0.7576 | 75.76% |
| CYP3A4 substrate | + | 0.5507 | 55.07% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.9012 | 90.12% |
| CYP3A4 inhibition | - | 0.8565 | 85.65% |
| CYP2C9 inhibition | - | 0.9303 | 93.03% |
| CYP2C19 inhibition | - | 0.9588 | 95.88% |
| CYP2D6 inhibition | - | 0.9451 | 94.51% |
| CYP1A2 inhibition | - | 0.7661 | 76.61% |
| CYP2C8 inhibition | - | 0.8744 | 87.44% |
| CYP inhibitory promiscuity | - | 0.9599 | 95.99% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.7015 | 70.15% |
| Carcinogenicity (trinary) | Non-required | 0.8141 | 81.41% |
| Eye corrosion | - | 0.6483 | 64.83% |
| Eye irritation | - | 0.8183 | 81.83% |
| Skin irritation | - | 0.7640 | 76.40% |
| Skin corrosion | - | 0.9873 | 98.73% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6890 | 68.90% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6816 | 68.16% |
| skin sensitisation | - | 0.7189 | 71.89% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.9209 | 92.09% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6097 | 60.97% |
| Acute Oral Toxicity (c) | III | 0.8502 | 85.02% |
| Estrogen receptor binding | + | 0.5398 | 53.98% |
| Androgen receptor binding | - | 0.6239 | 62.39% |
| Thyroid receptor binding | - | 0.5236 | 52.36% |
| Glucocorticoid receptor binding | - | 0.5576 | 55.76% |
| Aromatase binding | - | 0.6105 | 61.05% |
| PPAR gamma | - | 0.5874 | 58.74% |
| Honey bee toxicity | - | 0.8763 | 87.63% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9609 | 96.09% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.94% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.26% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.53% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.72% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.46% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.85% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.02% | 96.00% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 83.95% | 97.34% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.86% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.08% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.91% | 98.75% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.06% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102316276 |
| LOTUS | LTS0176274 |
| wikiData | Q104956487 |