Docosa-5,9,13,16-tetraenoic acid
| Internal ID | c3fcced6-57d4-4431-8a88-d4babbeaf310 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids |
| IUPAC Name | docosa-5,9,13,16-tetraenoic acid |
| SMILES (Canonical) | CCCCCC=CCC=CCCC=CCCC=CCCCC(=O)O |
| SMILES (Isomeric) | CCCCCC=CCC=CCCC=CCCC=CCCCC(=O)O |
| InChI | InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,13-14,17-18H,2-5,8,11-12,15-16,19-21H2,1H3,(H,23,24) |
| InChI Key | WCXBVPYZCHZHFJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O2 |
| Molecular Weight | 332.50 g/mol |
| Exact Mass | 332.271530387 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 7.00 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | - | 0.6511 | 65.11% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Plasma membrane | 0.5465 | 54.65% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | - | 0.7554 | 75.54% |
| OATP1B3 inhibitior | - | 0.5698 | 56.98% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7653 | 76.53% |
| P-glycoprotein inhibitior | - | 0.6506 | 65.06% |
| P-glycoprotein substrate | - | 0.9522 | 95.22% |
| CYP3A4 substrate | - | 0.6632 | 66.32% |
| CYP2C9 substrate | + | 0.6276 | 62.76% |
| CYP2D6 substrate | - | 0.8766 | 87.66% |
| CYP3A4 inhibition | - | 0.9295 | 92.95% |
| CYP2C9 inhibition | - | 0.8972 | 89.72% |
| CYP2C19 inhibition | - | 0.9467 | 94.67% |
| CYP2D6 inhibition | - | 0.9545 | 95.45% |
| CYP1A2 inhibition | + | 0.9107 | 91.07% |
| CYP2C8 inhibition | - | 0.8922 | 89.22% |
| CYP inhibitory promiscuity | - | 0.9349 | 93.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7035 | 70.35% |
| Carcinogenicity (trinary) | Non-required | 0.7021 | 70.21% |
| Eye corrosion | + | 0.9611 | 96.11% |
| Eye irritation | + | 0.6059 | 60.59% |
| Skin irritation | + | 0.8622 | 86.22% |
| Skin corrosion | + | 0.6450 | 64.50% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3757 | 37.57% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6301 | 63.01% |
| skin sensitisation | + | 0.8676 | 86.76% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.7866 | 78.66% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7808 | 78.08% |
| Acute Oral Toxicity (c) | IV | 0.8289 | 82.89% |
| Estrogen receptor binding | + | 0.6705 | 67.05% |
| Androgen receptor binding | - | 0.9036 | 90.36% |
| Thyroid receptor binding | + | 0.5980 | 59.80% |
| Glucocorticoid receptor binding | - | 0.5168 | 51.68% |
| Aromatase binding | - | 0.5558 | 55.58% |
| PPAR gamma | + | 0.7805 | 78.05% |
| Honey bee toxicity | - | 0.9960 | 99.60% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9649 | 96.49% |
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 | 96.94% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.79% | 98.95% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 94.41% | 97.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.68% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.44% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.90% | 92.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.42% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.72% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.54% | 93.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.44% | 85.94% |
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 | 162890518 |
| LOTUS | LTS0270203 |
| wikiData | Q105302151 |