Methyl 13-acetyloxyoctadeca-9,11-dienoate
| Internal ID | 05d99cd0-84ea-42aa-a796-fc07cb198b35 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | methyl 13-acetyloxyoctadeca-9,11-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H36O4/c1-4-5-13-16-20(25-19(2)22)17-14-11-9-7-6-8-10-12-15-18-21(23)24-3/h9,11,14,17,20H,4-8,10,12-13,15-16,18H2,1-3H3 |
| InChI Key | FVCFYYSXQUEISL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H36O4 |
| Molecular Weight | 352.50 g/mol |
| Exact Mass | 352.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.51 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9825 | 98.25% |
| Caco-2 | + | 0.6997 | 69.97% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6645 | 66.45% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8458 | 84.58% |
| OATP1B3 inhibitior | + | 0.9411 | 94.11% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7975 | 79.75% |
| P-glycoprotein inhibitior | + | 0.6846 | 68.46% |
| P-glycoprotein substrate | - | 0.6548 | 65.48% |
| CYP3A4 substrate | + | 0.5649 | 56.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8773 | 87.73% |
| CYP3A4 inhibition | - | 0.8844 | 88.44% |
| CYP2C9 inhibition | - | 0.9069 | 90.69% |
| CYP2C19 inhibition | - | 0.9033 | 90.33% |
| CYP2D6 inhibition | - | 0.9480 | 94.80% |
| CYP1A2 inhibition | - | 0.7916 | 79.16% |
| CYP2C8 inhibition | - | 0.7066 | 70.66% |
| CYP inhibitory promiscuity | - | 0.8634 | 86.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6623 | 66.23% |
| Carcinogenicity (trinary) | Non-required | 0.7484 | 74.84% |
| Eye corrosion | - | 0.6915 | 69.15% |
| Eye irritation | - | 0.6619 | 66.19% |
| Skin irritation | - | 0.8239 | 82.39% |
| Skin corrosion | - | 0.9956 | 99.56% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7592 | 75.92% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5842 | 58.42% |
| skin sensitisation | - | 0.8083 | 80.83% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.6098 | 60.98% |
| Acute Oral Toxicity (c) | III | 0.7103 | 71.03% |
| Estrogen receptor binding | - | 0.6404 | 64.04% |
| Androgen receptor binding | - | 0.5828 | 58.28% |
| Thyroid receptor binding | - | 0.6123 | 61.23% |
| Glucocorticoid receptor binding | + | 0.6430 | 64.30% |
| Aromatase binding | - | 0.7435 | 74.35% |
| PPAR gamma | + | 0.5288 | 52.88% |
| Honey bee toxicity | - | 0.8998 | 89.98% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.9053 | 90.53% |
| Fish aquatic toxicity | + | 0.9741 | 97.41% |
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 | 98.86% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.45% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.62% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.44% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.05% | 97.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.10% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.09% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.49% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.02% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.64% | 89.63% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.57% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.12% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.28% | 94.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.74% | 96.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.38% | 95.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.06% | 92.86% |
| CHEMBL240 | Q12809 | HERG | 85.74% | 89.76% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.48% | 98.03% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.38% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.35% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.35% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.61% | 91.19% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 82.92% | 95.93% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 82.62% | 92.12% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.35% | 96.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.02% | 95.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.34% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.95% | 94.73% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.68% | 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 | 85494121 |
| LOTUS | LTS0228808 |
| wikiData | Q105002260 |