(9E,12E)-11-oxooctadeca-9,12-dienoic Acid
| Internal ID | dc463b7b-ad54-459d-8058-0c187ba7503e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | (9E,12E)-11-oxooctadeca-9,12-dienoic acid |
| SMILES (Canonical) | CCCCCC=CC(=O)C=CCCCCCCCC(=O)O |
| SMILES (Isomeric) | CCCCC/C=C/C(=O)/C=C/CCCCCCCC(=O)O |
| InChI | InChI=1S/C18H30O3/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18(20)21/h11-12,14-15H,2-10,13,16H2,1H3,(H,20,21)/b14-11+,15-12+ |
| InChI Key | PQDJTTDGUJFDQI-LCPPQYOVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H30O3 |
| Molecular Weight | 294.40 g/mol |
| Exact Mass | 294.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.06 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| (9E,12E)-11-oxooctadeca-9,12-dienoic Acid |
| 11-Keto-9(E),12(E)-octadecadienoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9863 | 98.63% |
| Caco-2 | + | 0.5701 | 57.01% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7201 | 72.01% |
| OATP2B1 inhibitior | - | 0.8535 | 85.35% |
| OATP1B1 inhibitior | + | 0.7015 | 70.15% |
| OATP1B3 inhibitior | + | 0.8253 | 82.53% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7608 | 76.08% |
| P-glycoprotein inhibitior | - | 0.8196 | 81.96% |
| P-glycoprotein substrate | - | 0.9356 | 93.56% |
| CYP3A4 substrate | - | 0.6340 | 63.40% |
| CYP2C9 substrate | - | 0.7388 | 73.88% |
| CYP2D6 substrate | - | 0.9058 | 90.58% |
| 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 | - | 0.8757 | 87.57% |
| 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 | + | 0.7529 | 75.29% |
| Skin irritation | + | 0.7030 | 70.30% |
| Skin corrosion | - | 0.5997 | 59.97% |
| Ames mutagenesis | - | 0.9800 | 98.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5430 | 54.30% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | + | 0.5359 | 53.59% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.8522 | 85.22% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6951 | 69.51% |
| Acute Oral Toxicity (c) | III | 0.5383 | 53.83% |
| Estrogen receptor binding | - | 0.5624 | 56.24% |
| Androgen receptor binding | - | 0.7530 | 75.30% |
| Thyroid receptor binding | + | 0.5197 | 51.97% |
| Glucocorticoid receptor binding | - | 0.7513 | 75.13% |
| Aromatase binding | - | 0.7757 | 77.57% |
| PPAR gamma | + | 0.7979 | 79.79% |
| Honey bee toxicity | - | 0.9913 | 99.13% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.8700 | 87.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.63% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.69% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.19% | 92.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.42% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.73% | 96.09% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 91.67% | 97.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.02% | 90.17% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.11% | 96.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.98% | 97.29% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.29% | 92.50% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.09% | 85.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 9882600 |
| LOTUS | LTS0058729 |
| wikiData | Q105213186 |