3-Ethyl-2-(2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl)-2,3-dihydropyran-6-one
| Internal ID | eb6b659d-a866-4822-9ffe-e56a512fb057 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 3-ethyl-2-(2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl)-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CCC1C=CC(=O)OC1CC(C(C)C(C(C)CC=CC)OC)O |
| SMILES (Isomeric) | CCC1C=CC(=O)OC1CC(C(C)C(C(C)CC=CC)OC)O |
| InChI | InChI=1S/C19H32O4/c1-6-8-9-13(3)19(22-5)14(4)16(20)12-17-15(7-2)10-11-18(21)23-17/h6,8,10-11,13-17,19-20H,7,9,12H2,1-5H3 |
| InChI Key | XIHGDBYGUWEHCV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H32O4 |
| Molecular Weight | 324.50 g/mol |
| Exact Mass | 324.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.50 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9694 | 96.94% |
| Caco-2 | + | 0.7334 | 73.34% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5736 | 57.36% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.7961 | 79.61% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4904 | 49.04% |
| P-glycoprotein inhibitior | - | 0.6094 | 60.94% |
| P-glycoprotein substrate | - | 0.7731 | 77.31% |
| CYP3A4 substrate | + | 0.5363 | 53.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8978 | 89.78% |
| CYP3A4 inhibition | - | 0.8056 | 80.56% |
| CYP2C9 inhibition | - | 0.9419 | 94.19% |
| CYP2C19 inhibition | - | 0.8150 | 81.50% |
| CYP2D6 inhibition | - | 0.9425 | 94.25% |
| CYP1A2 inhibition | - | 0.9447 | 94.47% |
| CYP2C8 inhibition | - | 0.8059 | 80.59% |
| CYP inhibitory promiscuity | - | 0.9366 | 93.66% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8728 | 87.28% |
| Carcinogenicity (trinary) | Non-required | 0.6968 | 69.68% |
| Eye corrosion | - | 0.9724 | 97.24% |
| Eye irritation | - | 0.9683 | 96.83% |
| Skin irritation | - | 0.6700 | 67.00% |
| Skin corrosion | - | 0.9647 | 96.47% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7858 | 78.58% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5431 | 54.31% |
| skin sensitisation | - | 0.7514 | 75.14% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7578 | 75.78% |
| Acute Oral Toxicity (c) | III | 0.6404 | 64.04% |
| Estrogen receptor binding | + | 0.5312 | 53.12% |
| Androgen receptor binding | - | 0.6340 | 63.40% |
| Thyroid receptor binding | - | 0.4905 | 49.05% |
| Glucocorticoid receptor binding | + | 0.5713 | 57.13% |
| Aromatase binding | - | 0.7231 | 72.31% |
| PPAR gamma | - | 0.7302 | 73.02% |
| Honey bee toxicity | - | 0.7853 | 78.53% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8610 | 86.10% |
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 | 95.49% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.74% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.50% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.60% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.22% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.32% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.71% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.50% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.60% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.63% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.12% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.14% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73074471 |
| LOTUS | LTS0249748 |
| wikiData | Q104201013 |