(5Z,7E,9E,14Z,17Z)-Eicosapentaenoic acid
| Internal ID | 512134e9-f718-4e6a-b892-c89f6a42a243 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (5Z,7E,9E,14Z,17Z)-icosa-5,7,9,14,17-pentaenoic acid |
| SMILES (Canonical) | CCC=CCC=CCCCC=CC=CC=CCCCC(=O)O |
| SMILES (Isomeric) | CC/C=C\C/C=C\CCC/C=C/C=C/C=C\CCCC(=O)O |
| InChI | InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,11-16H,2,5,8-10,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,12-11+,14-13+,16-15- |
| InChI Key | XGTCGDUVXWLURC-FZNBEQTOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.99 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| 5Z,7E,9E,14Z,17Z-eicosapentaenoic acid |
| (5Z,7E,9E,14Z,17Z)-icosa-5,7,9,14,17-pentaenoic acid |
| (5Z,7E,9E,14Z,17Z)-Eicosapentaenoate |
| (5Z,7E,9E,14Z,17Z)-icosapentaenoic acid |
| C20:5n-3,6,11,13,15 |
| CHEBI:29457 |
| LMFA01030760 |
| Q27110081 |
| (5z,7e,9e,14z,17z)-5,7,9,14,17-eicos-apentaenoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | - | 0.5423 | 54.23% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Plasma membrane | 0.5044 | 50.44% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | - | 0.5585 | 55.85% |
| OATP1B3 inhibitior | - | 0.3406 | 34.06% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7957 | 79.57% |
| P-glycoprotein inhibitior | - | 0.6996 | 69.96% |
| P-glycoprotein substrate | - | 0.9374 | 93.74% |
| CYP3A4 substrate | - | 0.6066 | 60.66% |
| CYP2C9 substrate | - | 0.5827 | 58.27% |
| CYP2D6 substrate | - | 0.8834 | 88.34% |
| CYP3A4 inhibition | - | 0.9465 | 94.65% |
| CYP2C9 inhibition | - | 0.8798 | 87.98% |
| CYP2C19 inhibition | - | 0.9638 | 96.38% |
| CYP2D6 inhibition | - | 0.9631 | 96.31% |
| CYP1A2 inhibition | + | 0.6915 | 69.15% |
| CYP2C8 inhibition | - | 0.8652 | 86.52% |
| CYP inhibitory promiscuity | - | 0.9426 | 94.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6935 | 69.35% |
| Carcinogenicity (trinary) | Non-required | 0.6373 | 63.73% |
| Eye corrosion | + | 0.9371 | 93.71% |
| Eye irritation | + | 0.5467 | 54.67% |
| Skin irritation | + | 0.7676 | 76.76% |
| Skin corrosion | - | 0.6260 | 62.60% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4371 | 43.71% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | + | 0.8470 | 84.70% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.6531 | 65.31% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8084 | 80.84% |
| Acute Oral Toxicity (c) | IV | 0.6387 | 63.87% |
| Estrogen receptor binding | + | 0.6892 | 68.92% |
| Androgen receptor binding | - | 0.8793 | 87.93% |
| Thyroid receptor binding | + | 0.5308 | 53.08% |
| Glucocorticoid receptor binding | + | 0.6853 | 68.53% |
| Aromatase binding | + | 0.5374 | 53.74% |
| PPAR gamma | + | 0.8630 | 86.30% |
| Honey bee toxicity | - | 0.9865 | 98.65% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8175 | 81.75% |
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 | 94.86% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.38% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.92% | 96.09% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 87.70% | 97.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.45% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5282061 |
| LOTUS | LTS0184389 |
| wikiData | Q27110081 |