(5Z,8Z,11R,12E,14E,17E)-11-hydroxy-16-oxoicosa-5,8,12,14,17-pentaenoic acid
| Internal ID | b62b5f45-b88f-4752-be13-9c99fb6c5054 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Hydroxyeicosapentaenoic acids |
| IUPAC Name | (5Z,8Z,11R,12E,14E,17E)-11-hydroxy-16-oxoicosa-5,8,12,14,17-pentaenoic acid |
| SMILES (Canonical) | CCC=CC(=O)C=CC=CC(CC=CCC=CCCCC(=O)O)O |
| SMILES (Isomeric) | CC/C=C/C(=O)/C=C/C=C/[C@@H](C/C=C\C/C=C\CCCC(=O)O)O |
| InChI | InChI=1S/C20H28O4/c1-2-3-13-18(21)15-11-12-16-19(22)14-9-7-5-4-6-8-10-17-20(23)24/h3-4,6-7,9,11-13,15-16,19,22H,2,5,8,10,14,17H2,1H3,(H,23,24)/b6-4-,9-7-,13-3+,15-11+,16-12+/t19-/m1/s1 |
| InChI Key | ZHQGOCLBNWZRIU-LQSJNWRISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.14 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9054 | 90.54% |
| Caco-2 | - | 0.6670 | 66.70% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8654 | 86.54% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | - | 0.3717 | 37.17% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5840 | 58.40% |
| P-glycoprotein inhibitior | - | 0.6261 | 62.61% |
| P-glycoprotein substrate | - | 0.8220 | 82.20% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.7853 | 78.53% |
| CYP2D6 substrate | - | 0.8958 | 89.58% |
| CYP3A4 inhibition | - | 0.9118 | 91.18% |
| CYP2C9 inhibition | - | 0.9227 | 92.27% |
| CYP2C19 inhibition | - | 0.9441 | 94.41% |
| CYP2D6 inhibition | - | 0.9483 | 94.83% |
| CYP1A2 inhibition | - | 0.8369 | 83.69% |
| CYP2C8 inhibition | - | 0.7398 | 73.98% |
| CYP inhibitory promiscuity | - | 0.9694 | 96.94% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7835 | 78.35% |
| Carcinogenicity (trinary) | Non-required | 0.7419 | 74.19% |
| Eye corrosion | - | 0.6120 | 61.20% |
| Eye irritation | - | 0.8057 | 80.57% |
| Skin irritation | - | 0.7652 | 76.52% |
| Skin corrosion | - | 0.9111 | 91.11% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5169 | 51.69% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.7449 | 74.49% |
| skin sensitisation | - | 0.8261 | 82.61% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.8582 | 85.82% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.9135 | 91.35% |
| Acute Oral Toxicity (c) | III | 0.6365 | 63.65% |
| Estrogen receptor binding | + | 0.7716 | 77.16% |
| Androgen receptor binding | - | 0.8663 | 86.63% |
| Thyroid receptor binding | - | 0.6469 | 64.69% |
| Glucocorticoid receptor binding | - | 0.5797 | 57.97% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7004 | 70.04% |
| Honey bee toxicity | - | 0.9436 | 94.36% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8714 | 87.14% |
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 | 96.55% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.85% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.40% | 99.17% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 87.29% | 97.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.50% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.78% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.58% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.63% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.10% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162945827 |
| LOTUS | LTS0265806 |
| wikiData | Q105375941 |