6-Oxohexadeca-7,9,12,15-tetraenoic acid
| Internal ID | 289d06a6-fb46-4cea-88b7-ead5ec7371c4 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 6-oxohexadeca-7,9,12,15-tetraenoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22O3/c1-2-3-4-5-6-7-8-9-12-15(17)13-10-11-14-16(18)19/h2,4-5,7-9,12H,1,3,6,10-11,13-14H2,(H,18,19) |
| InChI Key | DIIBNWCJZOLAKP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H22O3 |
| Molecular Weight | 262.34 g/mol |
| Exact Mass | 262.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.84 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9312 | 93.12% |
| Caco-2 | - | 0.6509 | 65.09% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8463 | 84.63% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8206 | 82.06% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5591 | 55.91% |
| P-glycoprotein inhibitior | - | 0.8823 | 88.23% |
| P-glycoprotein substrate | - | 0.9559 | 95.59% |
| CYP3A4 substrate | - | 0.5856 | 58.56% |
| CYP2C9 substrate | - | 0.7709 | 77.09% |
| CYP2D6 substrate | - | 0.8838 | 88.38% |
| CYP3A4 inhibition | - | 0.8561 | 85.61% |
| CYP2C9 inhibition | - | 0.9199 | 91.99% |
| CYP2C19 inhibition | - | 0.9353 | 93.53% |
| CYP2D6 inhibition | - | 0.9593 | 95.93% |
| CYP1A2 inhibition | - | 0.8116 | 81.16% |
| CYP2C8 inhibition | - | 0.8589 | 85.89% |
| CYP inhibitory promiscuity | - | 0.9760 | 97.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7046 | 70.46% |
| Carcinogenicity (trinary) | Non-required | 0.7104 | 71.04% |
| Eye corrosion | + | 0.9345 | 93.45% |
| Eye irritation | + | 0.7353 | 73.53% |
| Skin irritation | + | 0.7259 | 72.59% |
| Skin corrosion | + | 0.7463 | 74.63% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | + | 0.6256 | 62.56% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6396 | 63.96% |
| Acute Oral Toxicity (c) | III | 0.5105 | 51.05% |
| Estrogen receptor binding | + | 0.5463 | 54.63% |
| Androgen receptor binding | - | 0.8695 | 86.95% |
| Thyroid receptor binding | - | 0.6604 | 66.04% |
| Glucocorticoid receptor binding | - | 0.5904 | 59.04% |
| Aromatase binding | + | 0.6896 | 68.96% |
| PPAR gamma | + | 0.7694 | 76.94% |
| Honey bee toxicity | - | 0.9396 | 93.96% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.7457 | 74.57% |
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 | 93.31% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.77% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.49% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.40% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.90% | 90.20% |
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 | 162951018 |
| LOTUS | LTS0158899 |
| wikiData | Q104981393 |