Methyl 12-acetyloxyicosa-5,8,10,14,17-pentaenoate
| Internal ID | 748c6a70-bc48-4113-886f-245e5ff9368d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | methyl 12-acetyloxyicosa-5,8,10,14,17-pentaenoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H34O4/c1-4-5-6-7-12-15-18-22(27-21(2)24)19-16-13-10-8-9-11-14-17-20-23(25)26-3/h5-6,9-13,15-16,19,22H,4,7-8,14,17-18,20H2,1-3H3 |
| InChI Key | RFNFBBJIGIIGSS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H34O4 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.62 |
| 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 | + | 0.5520 | 55.20% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7431 | 74.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7228 | 72.28% |
| OATP1B3 inhibitior | + | 0.9464 | 94.64% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9082 | 90.82% |
| P-glycoprotein inhibitior | + | 0.7394 | 73.94% |
| P-glycoprotein substrate | - | 0.7021 | 70.21% |
| CYP3A4 substrate | + | 0.5761 | 57.61% |
| 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 | - | 0.6365 | 63.65% |
| 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 | - | 0.9403 | 94.03% |
| Skin irritation | - | 0.8620 | 86.20% |
| Skin corrosion | - | 0.9960 | 99.60% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8980 | 89.80% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6566 | 65.66% |
| skin sensitisation | - | 0.8214 | 82.14% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6874 | 68.74% |
| Acute Oral Toxicity (c) | III | 0.8118 | 81.18% |
| Estrogen receptor binding | + | 0.7534 | 75.34% |
| Androgen receptor binding | - | 0.6638 | 66.38% |
| Thyroid receptor binding | - | 0.5370 | 53.70% |
| Glucocorticoid receptor binding | + | 0.6825 | 68.25% |
| Aromatase binding | - | 0.5647 | 56.47% |
| PPAR gamma | + | 0.5363 | 53.63% |
| Honey bee toxicity | - | 0.8524 | 85.24% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| 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 | 96.84% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.93% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.69% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.37% | 97.21% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 93.20% | 90.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.41% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.30% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.92% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.68% | 94.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.65% | 96.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.55% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.50% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162905093 |
| LOTUS | LTS0190995 |
| wikiData | Q105235493 |