(5r,6e,8z,11z,14z,17z)-5-Hydroxyicosa-6,8,11,14,17-Pentaenoic Acid
| Internal ID | ef3618c3-a006-410f-973f-319eabed717b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Hydroxyeicosapentaenoic acids |
| IUPAC Name | (5R,6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+/t19-/m0/s1 |
| InChI Key | FTAGQROYQYQRHF-CBVHGRPESA-N |
| Popularity | 5 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 | 4.60 |
| Atomic LogP (AlogP) | 4.96 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| SCHEMBL23752405 |
| DB07172 |
| PD005661 |
| SR-01000947082 |
| SR-01000947082-1 |
| Q27096087 |
| 5HE |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9736 | 97.36% |
| Caco-2 | - | 0.7852 | 78.52% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7417 | 74.17% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | + | 0.7286 | 72.86% |
| OATP1B3 inhibitior | + | 0.9006 | 90.06% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.4938 | 49.38% |
| P-glycoprotein inhibitior | - | 0.7381 | 73.81% |
| P-glycoprotein substrate | - | 0.9048 | 90.48% |
| CYP3A4 substrate | - | 0.5896 | 58.96% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8674 | 86.74% |
| CYP3A4 inhibition | - | 0.9219 | 92.19% |
| CYP2C9 inhibition | - | 0.9166 | 91.66% |
| CYP2C19 inhibition | - | 0.9376 | 93.76% |
| CYP2D6 inhibition | - | 0.9535 | 95.35% |
| CYP1A2 inhibition | - | 0.6490 | 64.90% |
| CYP2C8 inhibition | - | 0.9345 | 93.45% |
| CYP inhibitory promiscuity | - | 0.8910 | 89.10% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7435 | 74.35% |
| Carcinogenicity (trinary) | Non-required | 0.6282 | 62.82% |
| Eye corrosion | + | 0.5863 | 58.63% |
| Eye irritation | - | 0.7801 | 78.01% |
| Skin irritation | + | 0.5493 | 54.93% |
| Skin corrosion | + | 0.7150 | 71.50% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4589 | 45.89% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6449 | 64.49% |
| skin sensitisation | + | 0.4785 | 47.85% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.7815 | 78.15% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8708 | 87.08% |
| Acute Oral Toxicity (c) | III | 0.6205 | 62.05% |
| Estrogen receptor binding | + | 0.8145 | 81.45% |
| Androgen receptor binding | - | 0.8836 | 88.36% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7402 | 74.02% |
| Aromatase binding | + | 0.6081 | 60.81% |
| PPAR gamma | + | 0.8244 | 82.44% |
| Honey bee toxicity | - | 0.9713 | 97.13% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.3697 | 36.97% |
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 | 96.34% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.16% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.19% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.10% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.81% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.06% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.83% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.67% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 24875302 |
| LOTUS | LTS0059602 |
| wikiData | Q27096087 |