4-Hydroxy-5-methyl-2-pentyl-2,3-dihydropyran-6-one
| Internal ID | d8a5d983-1cc1-4186-a068-6aa5c2fa3ec1 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 4-hydroxy-5-methyl-2-pentyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CCCCCC1CC(=C(C(=O)O1)C)O |
| SMILES (Isomeric) | CCCCCC1CC(=C(C(=O)O1)C)O |
| InChI | InChI=1S/C11H18O3/c1-3-4-5-6-9-7-10(12)8(2)11(13)14-9/h9,12H,3-7H2,1-2H3 |
| InChI Key | PEBGVJDZSCCLNH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H18O3 |
| Molecular Weight | 198.26 g/mol |
| Exact Mass | 198.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.71 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9828 | 98.28% |
| Caco-2 | + | 0.8954 | 89.54% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6518 | 65.18% |
| OATP2B1 inhibitior | - | 0.8465 | 84.65% |
| OATP1B1 inhibitior | + | 0.8660 | 86.60% |
| OATP1B3 inhibitior | + | 0.9682 | 96.82% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9262 | 92.62% |
| P-glycoprotein inhibitior | - | 0.9422 | 94.22% |
| P-glycoprotein substrate | - | 0.7923 | 79.23% |
| CYP3A4 substrate | - | 0.5582 | 55.82% |
| CYP2C9 substrate | - | 0.6126 | 61.26% |
| CYP2D6 substrate | - | 0.9024 | 90.24% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.9340 | 93.40% |
| CYP2C19 inhibition | - | 0.6491 | 64.91% |
| CYP2D6 inhibition | - | 0.9182 | 91.82% |
| CYP1A2 inhibition | - | 0.8872 | 88.72% |
| CYP2C8 inhibition | - | 0.9023 | 90.23% |
| CYP inhibitory promiscuity | - | 0.8823 | 88.23% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9015 | 90.15% |
| Carcinogenicity (trinary) | Non-required | 0.6819 | 68.19% |
| Eye corrosion | - | 0.9747 | 97.47% |
| Eye irritation | + | 0.9029 | 90.29% |
| Skin irritation | + | 0.5392 | 53.92% |
| Skin corrosion | - | 0.9239 | 92.39% |
| Ames mutagenesis | - | 0.8278 | 82.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6327 | 63.27% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5573 | 55.73% |
| skin sensitisation | - | 0.6251 | 62.51% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6457 | 64.57% |
| Acute Oral Toxicity (c) | III | 0.5723 | 57.23% |
| Estrogen receptor binding | - | 0.7492 | 74.92% |
| Androgen receptor binding | - | 0.6720 | 67.20% |
| Thyroid receptor binding | + | 0.5404 | 54.04% |
| Glucocorticoid receptor binding | - | 0.7184 | 71.84% |
| Aromatase binding | - | 0.8536 | 85.36% |
| PPAR gamma | + | 0.5981 | 59.81% |
| Honey bee toxicity | - | 0.9857 | 98.57% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6742 | 67.42% |
| Fish aquatic toxicity | + | 0.9543 | 95.43% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.62% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.63% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.61% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.89% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.69% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.22% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.93% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.60% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.52% | 97.25% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.80% | 98.03% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.68% | 89.63% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.47% | 97.09% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.56% | 82.38% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.19% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122403119 |
| LOTUS | LTS0123137 |
| wikiData | Q104194469 |