2-Ethyl-2-hydroxy-3,5-dimethyl-6-(4-methylhept-2-en-2-yl)oxan-4-one
| Internal ID | 02440f8f-8547-4dcc-b052-9fc92c4de3b2 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | 2-ethyl-2-hydroxy-3,5-dimethyl-6-(4-methylhept-2-en-2-yl)oxan-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H30O3/c1-7-9-11(3)10-12(4)16-13(5)15(18)14(6)17(19,8-2)20-16/h10-11,13-14,16,19H,7-9H2,1-6H3 |
| InChI Key | VSLOKGKYPXNWPS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H30O3 |
| Molecular Weight | 282.40 g/mol |
| Exact Mass | 282.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.71 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9795 | 97.95% |
| Caco-2 | + | 0.7866 | 78.66% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6071 | 60.71% |
| OATP2B1 inhibitior | - | 0.8505 | 85.05% |
| OATP1B1 inhibitior | + | 0.8873 | 88.73% |
| OATP1B3 inhibitior | + | 0.9705 | 97.05% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8514 | 85.14% |
| P-glycoprotein inhibitior | - | 0.7362 | 73.62% |
| P-glycoprotein substrate | - | 0.7137 | 71.37% |
| CYP3A4 substrate | + | 0.5205 | 52.05% |
| CYP2C9 substrate | - | 0.6062 | 60.62% |
| CYP2D6 substrate | - | 0.8324 | 83.24% |
| CYP3A4 inhibition | - | 0.6800 | 68.00% |
| CYP2C9 inhibition | - | 0.9267 | 92.67% |
| CYP2C19 inhibition | - | 0.7889 | 78.89% |
| CYP2D6 inhibition | - | 0.9433 | 94.33% |
| CYP1A2 inhibition | - | 0.8622 | 86.22% |
| CYP2C8 inhibition | - | 0.9226 | 92.26% |
| CYP inhibitory promiscuity | - | 0.9263 | 92.63% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8615 | 86.15% |
| Carcinogenicity (trinary) | Non-required | 0.6295 | 62.95% |
| Eye corrosion | - | 0.9749 | 97.49% |
| Eye irritation | - | 0.9791 | 97.91% |
| Skin irritation | + | 0.6584 | 65.84% |
| Skin corrosion | - | 0.8707 | 87.07% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6973 | 69.73% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.5327 | 53.27% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.7636 | 76.36% |
| Acute Oral Toxicity (c) | III | 0.7073 | 70.73% |
| Estrogen receptor binding | + | 0.5760 | 57.60% |
| Androgen receptor binding | - | 0.7106 | 71.06% |
| Thyroid receptor binding | + | 0.5166 | 51.66% |
| Glucocorticoid receptor binding | + | 0.5449 | 54.49% |
| Aromatase binding | - | 0.5653 | 56.53% |
| PPAR gamma | + | 0.5417 | 54.17% |
| Honey bee toxicity | - | 0.8810 | 88.10% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.7579 | 75.79% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.32% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.04% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.89% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.46% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.32% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.19% | 89.34% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.60% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.32% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.27% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.46% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.30% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.93% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.55% | 96.47% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.32% | 96.90% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.11% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72974631 |
| LOTUS | LTS0094805 |
| wikiData | Q105292307 |