2-(13-acetyloxytridecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid
| Internal ID | 7f37f14e-7878-4a21-85bf-0028cc3ea00b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | 2-(13-acetyloxytridecyl)-4-methyl-5-oxo-2H-furan-3-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H34O6/c1-16-19(20(23)24)18(27-21(16)25)14-12-10-8-6-4-3-5-7-9-11-13-15-26-17(2)22/h18H,3-15H2,1-2H3,(H,23,24) |
| InChI Key | LXEBVCBNQMHCSK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O6 |
| Molecular Weight | 382.50 g/mol |
| Exact Mass | 382.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.56 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9484 | 94.84% |
| Caco-2 | - | 0.5257 | 52.57% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8758 | 87.58% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.9094 | 90.94% |
| OATP1B3 inhibitior | + | 0.9529 | 95.29% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.5386 | 53.86% |
| P-glycoprotein inhibitior | - | 0.5575 | 55.75% |
| P-glycoprotein substrate | - | 0.9185 | 91.85% |
| CYP3A4 substrate | + | 0.5060 | 50.60% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.9166 | 91.66% |
| CYP3A4 inhibition | - | 0.8066 | 80.66% |
| CYP2C9 inhibition | - | 0.8377 | 83.77% |
| CYP2C19 inhibition | - | 0.8373 | 83.73% |
| CYP2D6 inhibition | - | 0.8811 | 88.11% |
| CYP1A2 inhibition | - | 0.5638 | 56.38% |
| CYP2C8 inhibition | - | 0.8422 | 84.22% |
| CYP inhibitory promiscuity | - | 0.8276 | 82.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9428 | 94.28% |
| Carcinogenicity (trinary) | Non-required | 0.7464 | 74.64% |
| Eye corrosion | - | 0.9656 | 96.56% |
| Eye irritation | - | 0.5282 | 52.82% |
| Skin irritation | - | 0.5474 | 54.74% |
| Skin corrosion | - | 0.9496 | 94.96% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5507 | 55.07% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6784 | 67.84% |
| skin sensitisation | - | 0.8884 | 88.84% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6367 | 63.67% |
| Acute Oral Toxicity (c) | III | 0.5874 | 58.74% |
| Estrogen receptor binding | - | 0.4871 | 48.71% |
| Androgen receptor binding | + | 0.5272 | 52.72% |
| Thyroid receptor binding | + | 0.5490 | 54.90% |
| Glucocorticoid receptor binding | + | 0.6973 | 69.73% |
| Aromatase binding | - | 0.5668 | 56.68% |
| PPAR gamma | + | 0.5795 | 57.95% |
| Honey bee toxicity | - | 0.9527 | 95.27% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.5726 | 57.26% |
| Fish aquatic toxicity | + | 0.9632 | 96.32% |
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 | 93.60% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.01% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.01% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.06% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.58% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.47% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.51% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.94% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.51% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.33% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163070831 |
| LOTUS | LTS0118036 |
| wikiData | Q105158798 |