Npc215546
| Internal ID | c3f88cd3-4732-430b-8650-5c6ca164da10 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | [(9E,12E)-octadeca-9,12-dienyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h7-8,10-11H,3-6,9,12-19H2,1-2H3/b8-7+,11-10+ |
| InChI Key | KFXARGMQYWECBV-ZDVGBALWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H36O2 |
| Molecular Weight | 308.50 g/mol |
| Exact Mass | 308.271530387 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 6.36 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 15 |
| Npc215546 |
| Linoleyl acetate |
| 5999-95-1 |
| [(9E,12E)-octadeca-9,12-dienyl] acetate |
| SCHEMBL9755061 |
| CHEBI:229155 |
| (e,e)-9,12-octadecadienyl acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.6970 | 69.70% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Plasma membrane | 0.4591 | 45.91% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.7218 | 72.18% |
| OATP1B3 inhibitior | + | 0.8915 | 89.15% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7572 | 75.72% |
| P-glycoprotein inhibitior | - | 0.6479 | 64.79% |
| P-glycoprotein substrate | - | 0.9453 | 94.53% |
| CYP3A4 substrate | - | 0.5447 | 54.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8696 | 86.96% |
| CYP3A4 inhibition | - | 0.9367 | 93.67% |
| CYP2C9 inhibition | - | 0.9404 | 94.04% |
| CYP2C19 inhibition | - | 0.9332 | 93.32% |
| CYP2D6 inhibition | - | 0.9270 | 92.70% |
| CYP1A2 inhibition | + | 0.5902 | 59.02% |
| CYP2C8 inhibition | - | 0.8147 | 81.47% |
| CYP inhibitory promiscuity | - | 0.7514 | 75.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6400 | 64.00% |
| Carcinogenicity (trinary) | Non-required | 0.6571 | 65.71% |
| Eye corrosion | + | 0.9617 | 96.17% |
| Eye irritation | + | 0.8753 | 87.53% |
| Skin irritation | + | 0.6057 | 60.57% |
| Skin corrosion | - | 0.9939 | 99.39% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7030 | 70.30% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6427 | 64.27% |
| skin sensitisation | + | 0.8576 | 85.76% |
| Respiratory toxicity | - | 0.8778 | 87.78% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.5894 | 58.94% |
| Acute Oral Toxicity (c) | III | 0.8627 | 86.27% |
| Estrogen receptor binding | - | 0.6328 | 63.28% |
| Androgen receptor binding | - | 0.6556 | 65.56% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5508 | 55.08% |
| Aromatase binding | - | 0.7176 | 71.76% |
| PPAR gamma | + | 0.7340 | 73.40% |
| Honey bee toxicity | - | 0.9855 | 98.55% |
| Biodegradation | + | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.8678 | 86.78% |
| Fish aquatic toxicity | + | 0.9786 | 97.86% |
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 | 97.61% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.47% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.41% | 98.95% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 94.25% | 90.75% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.69% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.05% | 97.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.96% | 96.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.14% | 89.63% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.92% | 97.21% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.07% | 85.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.39% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.87% | 94.33% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.36% | 96.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.19% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.18% | 94.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.60% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.58% | 89.34% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.47% | 97.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.28% | 87.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.17% | 90.17% |
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