4-Hydroxy-5-methyl-2-(4-methylpentyl)-2,3-dihydropyran-6-one
| Internal ID | db9cb895-20ce-493e-9601-0e7ff3802540 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 4-hydroxy-5-methyl-2-(4-methylpentyl)-2,3-dihydropyran-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H20O3/c1-8(2)5-4-6-10-7-11(13)9(3)12(14)15-10/h8,10,13H,4-7H2,1-3H3 |
| InChI Key | ADZBOAAUWYXFIU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H20O3 |
| Molecular Weight | 212.28 g/mol |
| Exact Mass | 212.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.96 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9752 | 97.52% |
| Caco-2 | + | 0.6977 | 69.77% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7746 | 77.46% |
| OATP2B1 inhibitior | - | 0.8483 | 84.83% |
| OATP1B1 inhibitior | + | 0.9283 | 92.83% |
| OATP1B3 inhibitior | + | 0.9599 | 95.99% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.9336 | 93.36% |
| P-glycoprotein inhibitior | - | 0.9161 | 91.61% |
| P-glycoprotein substrate | - | 0.7362 | 73.62% |
| CYP3A4 substrate | - | 0.5196 | 51.96% |
| CYP2C9 substrate | + | 0.5989 | 59.89% |
| CYP2D6 substrate | - | 0.9045 | 90.45% |
| CYP3A4 inhibition | - | 0.6804 | 68.04% |
| CYP2C9 inhibition | - | 0.8907 | 89.07% |
| CYP2C19 inhibition | - | 0.6997 | 69.97% |
| CYP2D6 inhibition | - | 0.9316 | 93.16% |
| CYP1A2 inhibition | - | 0.8471 | 84.71% |
| CYP2C8 inhibition | - | 0.9708 | 97.08% |
| CYP inhibitory promiscuity | - | 0.9329 | 93.29% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8943 | 89.43% |
| Carcinogenicity (trinary) | Non-required | 0.7030 | 70.30% |
| Eye corrosion | - | 0.9771 | 97.71% |
| Eye irritation | + | 0.9335 | 93.35% |
| Skin irritation | + | 0.5455 | 54.55% |
| Skin corrosion | - | 0.9451 | 94.51% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6655 | 66.55% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5198 | 51.98% |
| skin sensitisation | - | 0.6157 | 61.57% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5832 | 58.32% |
| Acute Oral Toxicity (c) | III | 0.5970 | 59.70% |
| Estrogen receptor binding | - | 0.8954 | 89.54% |
| Androgen receptor binding | - | 0.7506 | 75.06% |
| Thyroid receptor binding | + | 0.5802 | 58.02% |
| Glucocorticoid receptor binding | - | 0.7586 | 75.86% |
| Aromatase binding | - | 0.8154 | 81.54% |
| PPAR gamma | - | 0.5491 | 54.91% |
| Honey bee toxicity | - | 0.9666 | 96.66% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9461 | 94.61% |
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 | 96.49% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.61% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.09% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.60% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.51% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.39% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.56% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.42% | 99.23% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.93% | 90.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.14% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.14% | 96.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.22% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 122403122 |
| LOTUS | LTS0017610 |
| wikiData | Q103816028 |