4-Hydroxy-3-methyl-6-(3-methylbutyl)pyran-2-one
| Internal ID | 3c175df2-b04e-471a-bdcb-0a62c59bb92b |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 4-hydroxy-3-methyl-6-(3-methylbutyl)pyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H16O3/c1-7(2)4-5-9-6-10(12)8(3)11(13)14-9/h6-7,12H,4-5H2,1-3H3 |
| InChI Key | HZYHYBFBTTXYOG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H16O3 |
| Molecular Weight | 196.24 g/mol |
| Exact Mass | 196.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9713 | 97.13% |
| Caco-2 | + | 0.8537 | 85.37% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8749 | 87.49% |
| OATP2B1 inhibitior | - | 0.8524 | 85.24% |
| OATP1B1 inhibitior | + | 0.9091 | 90.91% |
| OATP1B3 inhibitior | + | 0.9667 | 96.67% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9051 | 90.51% |
| P-glycoprotein inhibitior | - | 0.9385 | 93.85% |
| P-glycoprotein substrate | - | 0.8862 | 88.62% |
| CYP3A4 substrate | - | 0.6183 | 61.83% |
| CYP2C9 substrate | + | 0.7396 | 73.96% |
| CYP2D6 substrate | - | 0.8707 | 87.07% |
| CYP3A4 inhibition | - | 0.8985 | 89.85% |
| CYP2C9 inhibition | - | 0.6831 | 68.31% |
| CYP2C19 inhibition | - | 0.7805 | 78.05% |
| CYP2D6 inhibition | - | 0.8828 | 88.28% |
| CYP1A2 inhibition | - | 0.5613 | 56.13% |
| CYP2C8 inhibition | - | 0.9692 | 96.92% |
| CYP inhibitory promiscuity | - | 0.9053 | 90.53% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8726 | 87.26% |
| Carcinogenicity (trinary) | Non-required | 0.7061 | 70.61% |
| Eye corrosion | - | 0.9423 | 94.23% |
| Eye irritation | + | 0.6829 | 68.29% |
| Skin irritation | - | 0.5565 | 55.65% |
| Skin corrosion | - | 0.7984 | 79.84% |
| Ames mutagenesis | - | 0.7637 | 76.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5591 | 55.91% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5783 | 57.83% |
| skin sensitisation | - | 0.6155 | 61.55% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8681 | 86.81% |
| Acute Oral Toxicity (c) | III | 0.6109 | 61.09% |
| Estrogen receptor binding | - | 0.9345 | 93.45% |
| Androgen receptor binding | - | 0.6171 | 61.71% |
| Thyroid receptor binding | - | 0.5935 | 59.35% |
| Glucocorticoid receptor binding | - | 0.7899 | 78.99% |
| Aromatase binding | - | 0.5720 | 57.20% |
| PPAR gamma | + | 0.6568 | 65.68% |
| Honey bee toxicity | - | 0.9637 | 96.37% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8841 | 88.41% |
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 | 96.30% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.25% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.67% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.56% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.41% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.61% | 99.15% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.49% | 93.65% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.17% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.18% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.26% | 94.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.21% | 93.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163109564 |
| LOTUS | LTS0251581 |
| wikiData | Q105035944 |