11-Oxooctadec-12-enoic acid
| Internal ID | 3dea083f-0211-4059-8dac-f3957775f693 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | 11-oxooctadec-12-enoic acid |
| SMILES (Canonical) | CCCCCC=CC(=O)CCCCCCCCCC(=O)O |
| SMILES (Isomeric) | CCCCCC=CC(=O)CCCCCCCCCC(=O)O |
| InChI | InChI=1S/C18H32O3/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18(20)21/h11,14H,2-10,12-13,15-16H2,1H3,(H,20,21) |
| InChI Key | ITRZNVYXOFOBRV-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H32O3 |
| Molecular Weight | 296.40 g/mol |
| Exact Mass | 296.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.29 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9863 | 98.63% |
| Caco-2 | + | 0.5778 | 57.78% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7201 | 72.01% |
| OATP2B1 inhibitior | - | 0.8494 | 84.94% |
| OATP1B1 inhibitior | + | 0.7819 | 78.19% |
| OATP1B3 inhibitior | + | 0.8253 | 82.53% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5851 | 58.51% |
| P-glycoprotein inhibitior | - | 0.8553 | 85.53% |
| P-glycoprotein substrate | - | 0.9457 | 94.57% |
| CYP3A4 substrate | - | 0.6276 | 62.76% |
| CYP2C9 substrate | - | 0.7659 | 76.59% |
| CYP2D6 substrate | - | 0.9025 | 90.25% |
| CYP3A4 inhibition | - | 0.8963 | 89.63% |
| CYP2C9 inhibition | - | 0.9213 | 92.13% |
| CYP2C19 inhibition | - | 0.9408 | 94.08% |
| CYP2D6 inhibition | - | 0.9466 | 94.66% |
| CYP1A2 inhibition | + | 0.6073 | 60.73% |
| CYP2C8 inhibition | - | 0.8618 | 86.18% |
| CYP inhibitory promiscuity | - | 0.9519 | 95.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7835 | 78.35% |
| Carcinogenicity (trinary) | Non-required | 0.7320 | 73.20% |
| Eye corrosion | + | 0.6925 | 69.25% |
| Eye irritation | + | 0.9249 | 92.49% |
| Skin irritation | + | 0.7030 | 70.30% |
| Skin corrosion | - | 0.5997 | 59.97% |
| Ames mutagenesis | - | 0.9600 | 96.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6578 | 65.78% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | + | 0.5359 | 53.59% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.8522 | 85.22% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7165 | 71.65% |
| Acute Oral Toxicity (c) | III | 0.5383 | 53.83% |
| Estrogen receptor binding | - | 0.6661 | 66.61% |
| Androgen receptor binding | - | 0.7905 | 79.05% |
| Thyroid receptor binding | - | 0.5058 | 50.58% |
| Glucocorticoid receptor binding | - | 0.7431 | 74.31% |
| Aromatase binding | - | 0.7746 | 77.46% |
| PPAR gamma | + | 0.7968 | 79.68% |
| Honey bee toxicity | - | 0.9916 | 99.16% |
| Biodegradation | + | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.8600 | 86.00% |
| Fish aquatic toxicity | + | 0.9708 | 97.08% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.97% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.03% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.74% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.11% | 92.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.03% | 90.17% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 91.90% | 97.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.34% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.40% | 97.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.86% | 96.95% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.78% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.37% | 91.11% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 82.34% | 92.26% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.11% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72952636 |
| LOTUS | LTS0208046 |
| wikiData | Q105120266 |