11-Hydroxy-eicosapentaenoic acid
| Internal ID | 0da80f9b-b0be-417f-9fe9-2a17cc23a985 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 11-hydroxyicosa-2,4,6,8,10-pentaenoic acid |
| SMILES (Canonical) | CCCCCCCCCC(=CC=CC=CC=CC=CC(=O)O)O |
| SMILES (Isomeric) | CCCCCCCCCC(=CC=CC=CC=CC=CC(=O)O)O |
| InChI | InChI=1S/C20H30O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6,8-9,11-12,14-15,17-18,21H,2-5,7,10,13,16H2,1H3,(H,22,23) |
| InChI Key | RGBUEIHKUZWFQU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 5.88 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9885 | 98.85% |
| Caco-2 | - | 0.6717 | 67.17% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6821 | 68.21% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.8955 | 89.55% |
| OATP1B3 inhibitior | + | 0.8673 | 86.73% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6297 | 62.97% |
| P-glycoprotein inhibitior | - | 0.7576 | 75.76% |
| P-glycoprotein substrate | - | 0.8601 | 86.01% |
| CYP3A4 substrate | - | 0.6076 | 60.76% |
| CYP2C9 substrate | - | 0.5750 | 57.50% |
| CYP2D6 substrate | - | 0.9029 | 90.29% |
| CYP3A4 inhibition | - | 0.9127 | 91.27% |
| CYP2C9 inhibition | - | 0.9112 | 91.12% |
| CYP2C19 inhibition | - | 0.9209 | 92.09% |
| CYP2D6 inhibition | - | 0.9299 | 92.99% |
| CYP1A2 inhibition | + | 0.6094 | 60.94% |
| CYP2C8 inhibition | - | 0.8503 | 85.03% |
| CYP inhibitory promiscuity | - | 0.8559 | 85.59% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7535 | 75.35% |
| Carcinogenicity (trinary) | Non-required | 0.6837 | 68.37% |
| Eye corrosion | - | 0.6248 | 62.48% |
| Eye irritation | + | 0.5968 | 59.68% |
| Skin irritation | - | 0.5248 | 52.48% |
| Skin corrosion | - | 0.7733 | 77.33% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7119 | 71.19% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5577 | 55.77% |
| skin sensitisation | + | 0.5562 | 55.62% |
| Respiratory toxicity | - | 0.9111 | 91.11% |
| Reproductive toxicity | - | 0.7956 | 79.56% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.4785 | 47.85% |
| Acute Oral Toxicity (c) | IV | 0.6817 | 68.17% |
| Estrogen receptor binding | + | 0.7389 | 73.89% |
| Androgen receptor binding | - | 0.6542 | 65.42% |
| Thyroid receptor binding | + | 0.5353 | 53.53% |
| Glucocorticoid receptor binding | - | 0.5198 | 51.98% |
| Aromatase binding | + | 0.6695 | 66.95% |
| PPAR gamma | + | 0.8834 | 88.34% |
| Honey bee toxicity | - | 0.9862 | 98.62% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.7660 | 76.60% |
| Fish aquatic toxicity | + | 0.9662 | 96.62% |
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 | 94.81% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.20% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.97% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.05% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.28% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.47% | 97.29% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.50% | 98.03% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.78% | 92.86% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.49% | 90.17% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.74% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.29% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.10% | 89.34% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.16% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.00% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 129849182 |
| LOTUS | LTS0223435 |
| wikiData | Q104375730 |