6,8,10,12-Octadecatetraenoic acid
| Internal ID | 45907c3e-3fda-4092-9590-d2794cb0f262 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | (6Z,8E,10E,12Z)-octadeca-6,8,10,12-tetraenoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-13H,2-5,14-17H2,1H3,(H,19,20)/b7-6-,9-8+,11-10+,13-12- |
| InChI Key | RFUWLZKZDWRDDA-MNQUYVSVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H28O2 |
| Molecular Weight | 276.40 g/mol |
| Exact Mass | 276.208930132 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.44 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| 145178-65-0 |
| (6Z,8E,10E,12Z)-octadeca-6,8,10,12-tetraenoic acid |
| 6-Idtea |
| 6(Z),8(E),10(E),12(Z)-Octadecatetraenoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.5492 | 54.92% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Plasma membrane | 0.4838 | 48.38% |
| OATP2B1 inhibitior | - | 0.8543 | 85.43% |
| OATP1B1 inhibitior | - | 0.3494 | 34.94% |
| OATP1B3 inhibitior | - | 0.4583 | 45.83% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4724 | 47.24% |
| P-glycoprotein inhibitior | - | 0.8222 | 82.22% |
| P-glycoprotein substrate | - | 0.9565 | 95.65% |
| CYP3A4 substrate | - | 0.6778 | 67.78% |
| CYP2C9 substrate | - | 0.5827 | 58.27% |
| CYP2D6 substrate | - | 0.8834 | 88.34% |
| CYP3A4 inhibition | - | 0.9325 | 93.25% |
| CYP2C9 inhibition | - | 0.9064 | 90.64% |
| CYP2C19 inhibition | - | 0.9368 | 93.68% |
| CYP2D6 inhibition | - | 0.9473 | 94.73% |
| CYP1A2 inhibition | + | 0.8834 | 88.34% |
| CYP2C8 inhibition | - | 0.9246 | 92.46% |
| CYP inhibitory promiscuity | - | 0.9238 | 92.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6835 | 68.35% |
| Carcinogenicity (trinary) | Non-required | 0.6651 | 66.51% |
| Eye corrosion | + | 0.9611 | 96.11% |
| Eye irritation | + | 0.5804 | 58.04% |
| Skin irritation | + | 0.9191 | 91.91% |
| Skin corrosion | + | 0.9394 | 93.94% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4302 | 43.02% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | + | 0.8538 | 85.38% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.9337 | 93.37% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6409 | 64.09% |
| Acute Oral Toxicity (c) | III | 0.6274 | 62.74% |
| Estrogen receptor binding | + | 0.6285 | 62.85% |
| Androgen receptor binding | - | 0.6709 | 67.09% |
| Thyroid receptor binding | - | 0.5530 | 55.30% |
| Glucocorticoid receptor binding | - | 0.5400 | 54.00% |
| Aromatase binding | + | 0.5820 | 58.20% |
| PPAR gamma | + | 0.7614 | 76.14% |
| Honey bee toxicity | - | 0.9936 | 99.36% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9212 | 92.12% |
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 | 97.20% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.33% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.88% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.70% | 92.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.97% | 89.63% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 90.27% | 97.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.34% | 90.17% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 85.82% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.24% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.12% | 93.56% |
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 | 6439481 |
| LOTUS | LTS0194303 |
| wikiData | Q105235649 |