(9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoic acid
| Internal ID | dfa8b277-825a-4db4-9635-2b9aca2693bf |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (Z)-11-[(3S)-3-[(Z)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoic acid |
| SMILES (Canonical) | CCC=CCC1C(=CC=CCCCCCCCC(=O)O)O1 |
| SMILES (Isomeric) | CC/C=C\C[C@H]1C(=C/C=C\CCCCCCCC(=O)O)O1 |
| InChI | InChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/b10-3-,11-8-,17-14?/t16-/m0/s1 |
| InChI Key | YZBZORUZOSCZRN-YWHLHSFDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H28O3 |
| Molecular Weight | 292.40 g/mol |
| Exact Mass | 292.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.00 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| 12,13(S)-EOT |
| 12,13(S)-epoxylinolenic acid |
| 12,13-EOT |
| (9Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoate |
| (9Z,15Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoic acid |
| CHEBI:15653 |
| Q27098167 |
| (Z)-11-[(3S)-3-[(Z)-pent-2-enyl]oxiran-2-ylidene]undec-9-enoic acid |
| (9Z)-11-{(3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-ylidene}undec-9-enoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9831 | 98.31% |
| Caco-2 | + | 0.5838 | 58.38% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6801 | 68.01% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.7904 | 79.04% |
| OATP1B3 inhibitior | + | 0.9337 | 93.37% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.6885 | 68.85% |
| P-glycoprotein substrate | - | 0.8318 | 83.18% |
| CYP3A4 substrate | - | 0.5242 | 52.42% |
| CYP2C9 substrate | + | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8767 | 87.67% |
| CYP3A4 inhibition | - | 0.8741 | 87.41% |
| CYP2C9 inhibition | - | 0.8428 | 84.28% |
| CYP2C19 inhibition | - | 0.7729 | 77.29% |
| CYP2D6 inhibition | - | 0.9414 | 94.14% |
| CYP1A2 inhibition | - | 0.7735 | 77.35% |
| CYP2C8 inhibition | - | 0.7878 | 78.78% |
| CYP inhibitory promiscuity | - | 0.9031 | 90.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8215 | 82.15% |
| Carcinogenicity (trinary) | Non-required | 0.6198 | 61.98% |
| Eye corrosion | - | 0.8692 | 86.92% |
| Eye irritation | - | 0.7917 | 79.17% |
| Skin irritation | + | 0.5361 | 53.61% |
| Skin corrosion | - | 0.7970 | 79.70% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8350 | 83.50% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6091 | 60.91% |
| skin sensitisation | + | 0.5285 | 52.85% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5342 | 53.42% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8250 | 82.50% |
| Acute Oral Toxicity (c) | III | 0.6428 | 64.28% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.7735 | 77.35% |
| Thyroid receptor binding | + | 0.5321 | 53.21% |
| Glucocorticoid receptor binding | - | 0.6415 | 64.15% |
| Aromatase binding | - | 0.6494 | 64.94% |
| PPAR gamma | + | 0.7739 | 77.39% |
| Honey bee toxicity | - | 0.9650 | 96.50% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8471 | 84.71% |
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 | 96.56% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.17% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.00% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.80% | 90.17% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 88.79% | 97.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.96% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.69% | 96.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.01% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16061041 |
| LOTUS | LTS0239580 |
| wikiData | Q27098167 |