9,14-Dioxooctadeca-10,12-dienoic acid
| Internal ID | 33e4211a-2622-438e-9855-ded5e1f065df |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | 9,14-dioxooctadeca-10,12-dienoic acid |
| SMILES (Canonical) | CCCCC(=O)C=CC=CC(=O)CCCCCCCC(=O)O |
| SMILES (Isomeric) | CCCCC(=O)C=CC=CC(=O)CCCCCCCC(=O)O |
| InChI | InChI=1S/C18H28O4/c1-2-3-11-16(19)13-9-10-14-17(20)12-7-5-4-6-8-15-18(21)22/h9-10,13-14H,2-8,11-12,15H2,1H3,(H,21,22) |
| InChI Key | HRYSXCQQEVMPFB-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H28O4 |
| Molecular Weight | 308.40 g/mol |
| Exact Mass | 308.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 71.40 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.24 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9673 | 96.73% |
| Caco-2 | - | 0.5292 | 52.92% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7809 | 78.09% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.8791 | 87.91% |
| OATP1B3 inhibitior | + | 0.8967 | 89.67% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5428 | 54.28% |
| P-glycoprotein inhibitior | - | 0.7998 | 79.98% |
| P-glycoprotein substrate | - | 0.9504 | 95.04% |
| CYP3A4 substrate | - | 0.6531 | 65.31% |
| CYP2C9 substrate | - | 0.7659 | 76.59% |
| CYP2D6 substrate | - | 0.9025 | 90.25% |
| CYP3A4 inhibition | - | 0.8963 | 89.63% |
| CYP2C9 inhibition | - | 0.9203 | 92.03% |
| CYP2C19 inhibition | - | 0.9335 | 93.35% |
| CYP2D6 inhibition | - | 0.9442 | 94.42% |
| CYP1A2 inhibition | - | 0.5252 | 52.52% |
| CYP2C8 inhibition | - | 0.9057 | 90.57% |
| CYP inhibitory promiscuity | - | 0.9647 | 96.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7835 | 78.35% |
| Carcinogenicity (trinary) | Non-required | 0.7663 | 76.63% |
| Eye corrosion | + | 0.5502 | 55.02% |
| Eye irritation | + | 0.6079 | 60.79% |
| Skin irritation | + | 0.5777 | 57.77% |
| Skin corrosion | - | 0.7591 | 75.91% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3842 | 38.42% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7101 | 71.01% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.8932 | 89.32% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6273 | 62.73% |
| Acute Oral Toxicity (c) | III | 0.5383 | 53.83% |
| Estrogen receptor binding | + | 0.6092 | 60.92% |
| Androgen receptor binding | - | 0.8048 | 80.48% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5400 | 54.00% |
| Aromatase binding | - | 0.6025 | 60.25% |
| PPAR gamma | + | 0.5806 | 58.06% |
| Honey bee toxicity | - | 0.9923 | 99.23% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9731 | 97.31% |
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 | 96.49% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.64% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.97% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.62% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.70% | 90.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.44% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.49% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.71% | 96.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.26% | 89.34% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 81.16% | 92.26% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.78% | 96.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.71% | 97.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.53% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73236261 |
| LOTUS | LTS0153723 |
| wikiData | Q104168340 |