Methyl 12,13-diacetyloxy-18-oxoicosa-5,8,10,14,16-pentaenoate
| Internal ID | 2d46952f-f57f-42c0-afe4-741d79566f8e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | methyl 12,13-diacetyloxy-18-oxoicosa-5,8,10,14,16-pentaenoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H34O7/c1-5-22(28)16-14-15-18-24(32-21(3)27)23(31-20(2)26)17-12-10-8-6-7-9-11-13-19-25(29)30-4/h7-10,12,14-18,23-24H,5-6,11,13,19H2,1-4H3 |
| InChI Key | JPOQCKMIOBGSRK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O7 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 96.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.34 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9753 | 97.53% |
| Caco-2 | - | 0.5545 | 55.45% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7245 | 72.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7502 | 75.02% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9576 | 95.76% |
| P-glycoprotein inhibitior | + | 0.8567 | 85.67% |
| P-glycoprotein substrate | - | 0.6493 | 64.93% |
| CYP3A4 substrate | + | 0.5931 | 59.31% |
| CYP2C9 substrate | - | 0.7947 | 79.47% |
| CYP2D6 substrate | - | 0.8998 | 89.98% |
| CYP3A4 inhibition | - | 0.9168 | 91.68% |
| CYP2C9 inhibition | - | 0.9039 | 90.39% |
| CYP2C19 inhibition | - | 0.8757 | 87.57% |
| CYP2D6 inhibition | - | 0.9387 | 93.87% |
| CYP1A2 inhibition | - | 0.8372 | 83.72% |
| CYP2C8 inhibition | - | 0.5685 | 56.85% |
| CYP inhibitory promiscuity | - | 0.8687 | 86.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6823 | 68.23% |
| Carcinogenicity (trinary) | Non-required | 0.7530 | 75.30% |
| Eye corrosion | - | 0.7018 | 70.18% |
| Eye irritation | - | 0.9394 | 93.94% |
| Skin irritation | - | 0.8450 | 84.50% |
| Skin corrosion | - | 0.9954 | 99.54% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8668 | 86.68% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6684 | 66.84% |
| skin sensitisation | - | 0.7235 | 72.35% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.9222 | 92.22% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6581 | 65.81% |
| Acute Oral Toxicity (c) | III | 0.5891 | 58.91% |
| Estrogen receptor binding | + | 0.6038 | 60.38% |
| Androgen receptor binding | - | 0.6580 | 65.80% |
| Thyroid receptor binding | - | 0.4908 | 49.08% |
| Glucocorticoid receptor binding | + | 0.6980 | 69.80% |
| Aromatase binding | - | 0.5694 | 56.94% |
| PPAR gamma | + | 0.5963 | 59.63% |
| Honey bee toxicity | - | 0.8620 | 86.20% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9240 | 92.40% |
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 | 96.97% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.48% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.20% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.58% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.46% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.35% | 96.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.22% | 83.82% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.01% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.19% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.18% | 100.00% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 84.82% | 90.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.99% | 93.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.92% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.65% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162999284 |
| LOTUS | LTS0209615 |
| wikiData | Q105133041 |