Epiplakinic Acid E Methyl Ester
| Internal ID | d4fb251e-ca0c-4fd3-9030-6fd8fba55872 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | methyl 2-[(3R,5S)-3,5-dimethyl-5-(2-methyl-8-phenyloctyl)dioxolan-3-yl]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H36O4/c1-19(12-8-5-6-9-13-20-14-10-7-11-15-20)16-22(2)18-23(3,27-26-22)17-21(24)25-4/h7,10-11,14-15,19H,5-6,8-9,12-13,16-18H2,1-4H3/t19?,22-,23-/m0/s1 |
| InChI Key | RYNXSVDLWWRGRW-MXQSGTKOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H36O4 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.64 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| Epiplakinic acid E methyl ester |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9785 | 97.85% |
| Caco-2 | + | 0.6348 | 63.48% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6048 | 60.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9030 | 90.30% |
| OATP1B3 inhibitior | + | 0.9342 | 93.42% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9758 | 97.58% |
| P-glycoprotein inhibitior | + | 0.6938 | 69.38% |
| P-glycoprotein substrate | - | 0.5196 | 51.96% |
| CYP3A4 substrate | + | 0.6426 | 64.26% |
| CYP2C9 substrate | - | 0.7713 | 77.13% |
| CYP2D6 substrate | - | 0.8402 | 84.02% |
| CYP3A4 inhibition | - | 0.8256 | 82.56% |
| CYP2C9 inhibition | - | 0.6741 | 67.41% |
| CYP2C19 inhibition | - | 0.7129 | 71.29% |
| CYP2D6 inhibition | - | 0.9127 | 91.27% |
| CYP1A2 inhibition | - | 0.7710 | 77.10% |
| CYP2C8 inhibition | - | 0.6526 | 65.26% |
| CYP inhibitory promiscuity | - | 0.7902 | 79.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6077 | 60.77% |
| Eye corrosion | - | 0.9459 | 94.59% |
| Eye irritation | - | 0.9190 | 91.90% |
| Skin irritation | - | 0.7530 | 75.30% |
| Skin corrosion | - | 0.9760 | 97.60% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8348 | 83.48% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5942 | 59.42% |
| skin sensitisation | - | 0.8290 | 82.90% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.4613 | 46.13% |
| Acute Oral Toxicity (c) | III | 0.4792 | 47.92% |
| Estrogen receptor binding | + | 0.8141 | 81.41% |
| Androgen receptor binding | + | 0.6742 | 67.42% |
| Thyroid receptor binding | + | 0.7861 | 78.61% |
| Glucocorticoid receptor binding | + | 0.7927 | 79.27% |
| Aromatase binding | + | 0.6591 | 65.91% |
| PPAR gamma | + | 0.7173 | 71.73% |
| Honey bee toxicity | - | 0.8925 | 89.25% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9579 | 95.79% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.08% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.82% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.57% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.55% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.25% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.31% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.83% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.57% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 86.81% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.62% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.26% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.89% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.60% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10384925 |
| LOTUS | LTS0130786 |
| wikiData | Q105247720 |