5,8,11,14,17,20-Docosahexaenoic acid
| Internal ID | 75259ddb-c35a-4a25-b6fa-c2b4fe769b10 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids |
| IUPAC Name | docosa-5,8,11,14,17,20-hexaenoic acid |
| SMILES (Canonical) | CC=CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O |
| SMILES (Isomeric) | CC=CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O |
| InChI | InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-3,5-6,8-9,11-12,14-15,17-18H,4,7,10,13,16,19-21H2,1H3,(H,23,24) |
| InChI Key | GZJLLYHBALOKEX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O2 |
| Molecular Weight | 328.50 g/mol |
| Exact Mass | 328.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 6.55 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| 5,8,11,14,17,20-Docosahexaenoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | - | 0.6119 | 61.19% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4797 | 47.97% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | - | 0.5870 | 58.70% |
| OATP1B3 inhibitior | - | 0.2403 | 24.03% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7854 | 78.54% |
| P-glycoprotein inhibitior | - | 0.5973 | 59.73% |
| P-glycoprotein substrate | - | 0.9689 | 96.89% |
| CYP3A4 substrate | - | 0.6608 | 66.08% |
| CYP2C9 substrate | + | 0.6276 | 62.76% |
| CYP2D6 substrate | - | 0.8766 | 87.66% |
| CYP3A4 inhibition | - | 0.9716 | 97.16% |
| CYP2C9 inhibition | - | 0.8892 | 88.92% |
| CYP2C19 inhibition | - | 0.9639 | 96.39% |
| CYP2D6 inhibition | - | 0.9675 | 96.75% |
| CYP1A2 inhibition | + | 0.6639 | 66.39% |
| CYP2C8 inhibition | - | 0.9612 | 96.12% |
| CYP inhibitory promiscuity | - | 0.9660 | 96.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6735 | 67.35% |
| Carcinogenicity (trinary) | Non-required | 0.7487 | 74.87% |
| Eye corrosion | + | 0.9818 | 98.18% |
| Eye irritation | - | 0.8064 | 80.64% |
| Skin irritation | + | 0.8297 | 82.97% |
| Skin corrosion | - | 0.5153 | 51.53% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7546 | 75.46% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | + | 0.8089 | 80.89% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.7305 | 73.05% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7367 | 73.67% |
| Acute Oral Toxicity (c) | III | 0.6743 | 67.43% |
| Estrogen receptor binding | + | 0.7319 | 73.19% |
| Androgen receptor binding | - | 0.9312 | 93.12% |
| Thyroid receptor binding | + | 0.5449 | 54.49% |
| Glucocorticoid receptor binding | + | 0.6704 | 67.04% |
| Aromatase binding | - | 0.5399 | 53.99% |
| PPAR gamma | + | 0.7974 | 79.74% |
| Honey bee toxicity | - | 0.9877 | 98.77% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.8452 | 84.52% |
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 | 93.84% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.87% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.28% | 98.95% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.85% | 97.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85054924 |
| LOTUS | LTS0232567 |
| wikiData | Q105024408 |