methyl (9Z,11E,13S,15Z)-13-acetyloxyoctadeca-9,11,15-trienoate
| Internal ID | 23163303-3779-4094-ae0b-332a229a1876 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | methyl (9Z,11E,13S,15Z)-13-acetyloxyoctadeca-9,11,15-trienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H34O4/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/h5,9,11,13-14,17,20H,4,6-8,10,12,15-16,18H2,1-3H3/b11-9-,13-5-,17-14+/t20-/m0/s1 |
| InChI Key | XXQCJTKSMNNZSF-FKTZYJHZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H34O4 |
| Molecular Weight | 350.50 g/mol |
| Exact Mass | 350.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.29 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9819 | 98.19% |
| Caco-2 | + | 0.6111 | 61.11% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7431 | 74.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8492 | 84.92% |
| OATP1B3 inhibitior | + | 0.9464 | 94.64% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8807 | 88.07% |
| P-glycoprotein inhibitior | + | 0.7102 | 71.02% |
| P-glycoprotein substrate | - | 0.7391 | 73.91% |
| CYP3A4 substrate | + | 0.5558 | 55.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8773 | 87.73% |
| CYP3A4 inhibition | - | 0.9137 | 91.37% |
| CYP2C9 inhibition | - | 0.9052 | 90.52% |
| CYP2C19 inhibition | - | 0.9141 | 91.41% |
| CYP2D6 inhibition | - | 0.9404 | 94.04% |
| CYP1A2 inhibition | - | 0.8417 | 84.17% |
| CYP2C8 inhibition | - | 0.6925 | 69.25% |
| CYP inhibitory promiscuity | - | 0.8472 | 84.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6623 | 66.23% |
| Carcinogenicity (trinary) | Non-required | 0.7804 | 78.04% |
| Eye corrosion | - | 0.6919 | 69.19% |
| Eye irritation | - | 0.8030 | 80.30% |
| Skin irritation | - | 0.8620 | 86.20% |
| Skin corrosion | - | 0.9960 | 99.60% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8265 | 82.65% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6033 | 60.33% |
| skin sensitisation | - | 0.8214 | 82.14% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6569 | 65.69% |
| Acute Oral Toxicity (c) | III | 0.8118 | 81.18% |
| Estrogen receptor binding | + | 0.5421 | 54.21% |
| Androgen receptor binding | - | 0.5870 | 58.70% |
| Thyroid receptor binding | - | 0.5318 | 53.18% |
| Glucocorticoid receptor binding | + | 0.6997 | 69.97% |
| Aromatase binding | - | 0.6151 | 61.51% |
| PPAR gamma | + | 0.5325 | 53.25% |
| Honey bee toxicity | - | 0.8356 | 83.56% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9435 | 94.35% |
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 | 97.95% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.47% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.10% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.27% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.96% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.07% | 94.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.82% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.20% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.90% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.14% | 94.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.10% | 93.56% |
| CHEMBL240 | Q12809 | HERG | 84.66% | 89.76% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.11% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.98% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.33% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.67% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162894314 |
| LOTUS | LTS0255716 |
| wikiData | Q105344153 |