(4E,8E,11E,15E)-octadeca-4,8,11,15-tetraenoic acid
| Internal ID | d76fe274-9940-4e4e-959c-014881ed7118 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | (4E,8E,11E,15E)-octadeca-4,8,11,15-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/h3-4,7-8,10-11,14-15H,2,5-6,9,12-13,16-17H2,1H3,(H,19,20)/b4-3+,8-7+,11-10+,15-14+ |
| InChI Key | GODPUQPTJYDDHR-HYGYRGJESA-N |
| Popularity | 0 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 | 4.90 |
| Atomic LogP (AlogP) | 5.44 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.6883 | 68.83% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Plasma membrane | 0.6160 | 61.60% |
| OATP2B1 inhibitior | - | 0.8544 | 85.44% |
| OATP1B1 inhibitior | - | 0.3523 | 35.23% |
| OATP1B3 inhibitior | - | 0.2579 | 25.79% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6989 | 69.89% |
| P-glycoprotein inhibitior | - | 0.8213 | 82.13% |
| P-glycoprotein substrate | - | 0.9725 | 97.25% |
| CYP3A4 substrate | - | 0.7175 | 71.75% |
| CYP2C9 substrate | + | 0.6276 | 62.76% |
| CYP2D6 substrate | - | 0.8766 | 87.66% |
| CYP3A4 inhibition | - | 0.9440 | 94.40% |
| CYP2C9 inhibition | - | 0.9094 | 90.94% |
| CYP2C19 inhibition | - | 0.9717 | 97.17% |
| CYP2D6 inhibition | - | 0.9640 | 96.40% |
| CYP1A2 inhibition | + | 0.6216 | 62.16% |
| CYP2C8 inhibition | - | 0.9652 | 96.52% |
| CYP inhibitory promiscuity | - | 0.9588 | 95.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6435 | 64.35% |
| Carcinogenicity (trinary) | Non-required | 0.6635 | 66.35% |
| Eye corrosion | + | 0.9532 | 95.32% |
| Eye irritation | + | 0.6667 | 66.67% |
| Skin irritation | + | 0.7514 | 75.14% |
| Skin corrosion | - | 0.7017 | 70.17% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5059 | 50.59% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.8500 | 85.00% |
| skin sensitisation | + | 0.8140 | 81.40% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.7219 | 72.19% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8540 | 85.40% |
| Acute Oral Toxicity (c) | IV | 0.6395 | 63.95% |
| Estrogen receptor binding | + | 0.5531 | 55.31% |
| Androgen receptor binding | - | 0.9472 | 94.72% |
| Thyroid receptor binding | + | 0.5817 | 58.17% |
| Glucocorticoid receptor binding | - | 0.4797 | 47.97% |
| Aromatase binding | - | 0.5570 | 55.70% |
| PPAR gamma | + | 0.8667 | 86.67% |
| Honey bee toxicity | - | 0.9898 | 98.98% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.7885 | 78.85% |
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 | 92.11% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.98% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.43% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.75% | 90.17% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.71% | 97.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.80% | 86.33% |
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compound!
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