(5Z,8Z,11Z,13R,14Z)-13-Hydroxy-5,8,11,14-eicosatetraenoic acid
| Internal ID | 3fba96e1-d4dc-4394-93a6-074209c8735e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Hydroxyeicosatetraenoic acids |
| IUPAC Name | (5Z,8Z,11Z,13R,14Z)-13-hydroxyicosa-5,8,11,14-tetraenoic acid |
| SMILES (Canonical) | CCCCCC=CC(C=CCC=CCC=CCCCC(=O)O)O |
| SMILES (Isomeric) | CCCCC/C=C\[C@H](/C=C\C/C=C\C/C=C\CCCC(=O)O)O |
| InChI | InChI=1S/C20H32O3/c1-2-3-4-10-13-16-19(21)17-14-11-8-6-5-7-9-12-15-18-20(22)23/h6-9,13-14,16-17,19,21H,2-5,10-12,15,18H2,1H3,(H,22,23)/b8-6-,9-7-,16-13-,17-14-/t19-/m1/s1 |
| InChI Key | SAKQICHVWOJSNI-PRVIWIHFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O3 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.19 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| (5Z,8Z,11Z,13R,14Z)-13-Hydroxy-5,8,11,14-eicosatetraenoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | - | 0.6070 | 60.70% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6237 | 62.37% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | - | 0.6215 | 62.15% |
| OATP1B3 inhibitior | + | 0.8328 | 83.28% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6008 | 60.08% |
| P-glycoprotein inhibitior | - | 0.6648 | 66.48% |
| P-glycoprotein substrate | - | 0.9253 | 92.53% |
| CYP3A4 substrate | - | 0.6015 | 60.15% |
| CYP2C9 substrate | + | 0.6045 | 60.45% |
| CYP2D6 substrate | - | 0.8576 | 85.76% |
| CYP3A4 inhibition | - | 0.9015 | 90.15% |
| CYP2C9 inhibition | - | 0.9132 | 91.32% |
| CYP2C19 inhibition | - | 0.9359 | 93.59% |
| CYP2D6 inhibition | - | 0.9424 | 94.24% |
| CYP1A2 inhibition | + | 0.7040 | 70.40% |
| CYP2C8 inhibition | - | 0.8586 | 85.86% |
| CYP inhibitory promiscuity | - | 0.8944 | 89.44% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7735 | 77.35% |
| Carcinogenicity (trinary) | Non-required | 0.7187 | 71.87% |
| Eye corrosion | + | 0.5094 | 50.94% |
| Eye irritation | - | 0.6368 | 63.68% |
| Skin irritation | + | 0.5342 | 53.42% |
| Skin corrosion | - | 0.6600 | 66.00% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5195 | 51.95% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | + | 0.5799 | 57.99% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.8217 | 82.17% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8337 | 83.37% |
| Acute Oral Toxicity (c) | IV | 0.6309 | 63.09% |
| Estrogen receptor binding | + | 0.7093 | 70.93% |
| Androgen receptor binding | - | 0.8776 | 87.76% |
| Thyroid receptor binding | - | 0.4887 | 48.87% |
| Glucocorticoid receptor binding | + | 0.6030 | 60.30% |
| Aromatase binding | - | 0.5525 | 55.25% |
| PPAR gamma | + | 0.8479 | 84.79% |
| Honey bee toxicity | - | 0.9848 | 98.48% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9570 | 95.70% |
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 | 98.55% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.42% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.01% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.85% | 89.63% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.66% | 90.17% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 90.40% | 97.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.38% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.46% | 92.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.14% | 85.94% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.79% | 96.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.20% | 97.25% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.70% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.40% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.32% | 96.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.13% | 97.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.04% | 96.95% |
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 | 101939320 |
| LOTUS | LTS0208751 |
| wikiData | Q105248927 |