Methyl 13-(2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl)tridecanoate
| Internal ID | 9e99267e-ce6b-4091-aa57-1708d65e2e3c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters |
| IUPAC Name | methyl 13-(2-hydroxy-3,4-dimethyl-5-oxofuran-2-yl)tridecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O5/c1-16-17(2)20(23,25-19(16)22)15-13-11-9-7-5-4-6-8-10-12-14-18(21)24-3/h23H,4-15H2,1-3H3 |
| InChI Key | WEYHQMXMAXDFSN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O5 |
| Molecular Weight | 354.50 g/mol |
| Exact Mass | 354.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.42 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9310 | 93.10% |
| Caco-2 | + | 0.7129 | 71.29% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7770 | 77.70% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.9194 | 91.94% |
| OATP1B3 inhibitior | + | 0.9241 | 92.41% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.4778 | 47.78% |
| P-glycoprotein inhibitior | - | 0.6232 | 62.32% |
| P-glycoprotein substrate | - | 0.8092 | 80.92% |
| CYP3A4 substrate | + | 0.5504 | 55.04% |
| CYP2C9 substrate | - | 0.8109 | 81.09% |
| CYP2D6 substrate | - | 0.8942 | 89.42% |
| CYP3A4 inhibition | - | 0.7882 | 78.82% |
| CYP2C9 inhibition | - | 0.8379 | 83.79% |
| CYP2C19 inhibition | - | 0.7627 | 76.27% |
| CYP2D6 inhibition | - | 0.9396 | 93.96% |
| CYP1A2 inhibition | - | 0.7381 | 73.81% |
| CYP2C8 inhibition | - | 0.8468 | 84.68% |
| CYP inhibitory promiscuity | - | 0.9226 | 92.26% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9053 | 90.53% |
| Carcinogenicity (trinary) | Non-required | 0.6956 | 69.56% |
| Eye corrosion | - | 0.9768 | 97.68% |
| Eye irritation | + | 0.5589 | 55.89% |
| Skin irritation | - | 0.5956 | 59.56% |
| Skin corrosion | - | 0.9474 | 94.74% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7075 | 70.75% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6032 | 60.32% |
| skin sensitisation | - | 0.8743 | 87.43% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.7636 | 76.36% |
| Acute Oral Toxicity (c) | II | 0.4243 | 42.43% |
| Estrogen receptor binding | - | 0.6098 | 60.98% |
| Androgen receptor binding | - | 0.7071 | 70.71% |
| Thyroid receptor binding | + | 0.5973 | 59.73% |
| Glucocorticoid receptor binding | - | 0.5136 | 51.36% |
| Aromatase binding | - | 0.5624 | 56.24% |
| PPAR gamma | + | 0.5932 | 59.32% |
| Honey bee toxicity | - | 0.9344 | 93.44% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6924 | 69.24% |
| Fish aquatic toxicity | + | 0.9170 | 91.70% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.85% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.24% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.39% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.31% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.08% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.27% | 85.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.88% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.62% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.66% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.20% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.44% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.75% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.24% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163045260 |
| LOTUS | LTS0171525 |
| wikiData | Q105303668 |