12-Hydroxyicosa-5,8,10,14,17-pentaenoic acid
| Internal ID | c423d97f-f7d7-45c8-973e-7e4a7e72b42e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Hydroxyeicosapentaenoic acids |
| IUPAC Name | 12-hydroxyicosa-5,8,10,14,17-pentaenoic acid |
| SMILES (Canonical) | CCC=CCC=CCC(C=CC=CCC=CCCCC(=O)O)O |
| SMILES (Isomeric) | CCC=CCC=CCC(C=CC=CCC=CCCCC(=O)O)O |
| InChI | InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23) |
| InChI Key | MCRJLMXYVFDXLS-UHFFFAOYSA-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 | 4.50 |
| Atomic LogP (AlogP) | 4.96 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| 12(R)-HEPE |
| (+/-)12-HEPE |
| 12-Hydroxy-5,8,10,14,17-eicosapentaenoic acid |
| FT-0641811 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9801 | 98.01% |
| Caco-2 | - | 0.7149 | 71.49% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7106 | 71.06% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | - | 0.4121 | 41.21% |
| OATP1B3 inhibitior | + | 0.8868 | 88.68% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6318 | 63.18% |
| P-glycoprotein inhibitior | - | 0.6594 | 65.94% |
| P-glycoprotein substrate | - | 0.8819 | 88.19% |
| CYP3A4 substrate | - | 0.5374 | 53.74% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8674 | 86.74% |
| CYP3A4 inhibition | - | 0.9305 | 93.05% |
| CYP2C9 inhibition | - | 0.9122 | 91.22% |
| CYP2C19 inhibition | - | 0.9474 | 94.74% |
| CYP2D6 inhibition | - | 0.9546 | 95.46% |
| CYP1A2 inhibition | - | 0.6483 | 64.83% |
| CYP2C8 inhibition | - | 0.8434 | 84.34% |
| CYP inhibitory promiscuity | - | 0.9144 | 91.44% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7635 | 76.35% |
| Carcinogenicity (trinary) | Non-required | 0.6666 | 66.66% |
| Eye corrosion | + | 0.5000 | 50.00% |
| Eye irritation | - | 0.7956 | 79.56% |
| Skin irritation | - | 0.5965 | 59.65% |
| Skin corrosion | - | 0.7641 | 76.41% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5323 | 53.23% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.7574 | 75.74% |
| skin sensitisation | + | 0.4909 | 49.09% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | - | 0.7228 | 72.28% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.9053 | 90.53% |
| Acute Oral Toxicity (c) | IV | 0.6007 | 60.07% |
| Estrogen receptor binding | + | 0.8058 | 80.58% |
| Androgen receptor binding | - | 0.7921 | 79.21% |
| Thyroid receptor binding | - | 0.5438 | 54.38% |
| Glucocorticoid receptor binding | + | 0.6641 | 66.41% |
| Aromatase binding | - | 0.5786 | 57.86% |
| PPAR gamma | + | 0.8209 | 82.09% |
| Honey bee toxicity | - | 0.9614 | 96.14% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.7906 | 79.06% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.36% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.69% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.29% | 96.09% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.73% | 97.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.71% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.69% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.63% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.96% | 96.00% |
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 | 189826 |
| LOTUS | LTS0243948 |
| wikiData | Q105161385 |