6-[(2R)-butan-2-yl]-4-hydroxy-3-methylpyran-2-one
| Internal ID | 1450bd9d-8a52-4cda-85b8-d28830104b54 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 6-[(2R)-butan-2-yl]-4-hydroxy-3-methylpyran-2-one |
| SMILES (Canonical) | CCC(C)C1=CC(=C(C(=O)O1)C)O |
| SMILES (Isomeric) | CC[C@@H](C)C1=CC(=C(C(=O)O1)C)O |
| InChI | InChI=1S/C10H14O3/c1-4-6(2)9-5-8(11)7(3)10(12)13-9/h5-6,11H,4H2,1-3H3/t6-/m1/s1 |
| InChI Key | QKYRDLBTCVVFJE-ZCFIWIBFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H14O3 |
| Molecular Weight | 182.22 g/mol |
| Exact Mass | 182.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.17 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 6-[(2R)-butan-2-yl]-4-hydroxy-3-methylpyran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/6-2r-butan-2-yl-4-hydroxy-3-methylpyran-2-one.jpg "2D Structure of 6-[(2R)-butan-2-yl]-4-hydroxy-3-methylpyran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9850 | 98.50% |
| Caco-2 | + | 0.9308 | 93.08% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8079 | 80.79% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.8637 | 86.37% |
| OATP1B3 inhibitior | + | 0.9717 | 97.17% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8803 | 88.03% |
| P-glycoprotein inhibitior | - | 0.9615 | 96.15% |
| P-glycoprotein substrate | - | 0.9549 | 95.49% |
| CYP3A4 substrate | - | 0.7172 | 71.72% |
| CYP2C9 substrate | + | 0.7396 | 73.96% |
| CYP2D6 substrate | - | 0.8707 | 87.07% |
| CYP3A4 inhibition | - | 0.9498 | 94.98% |
| CYP2C9 inhibition | - | 0.8343 | 83.43% |
| CYP2C19 inhibition | - | 0.8283 | 82.83% |
| CYP2D6 inhibition | - | 0.9528 | 95.28% |
| CYP1A2 inhibition | - | 0.6703 | 67.03% |
| CYP2C8 inhibition | - | 0.9686 | 96.86% |
| CYP inhibitory promiscuity | - | 0.8654 | 86.54% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8128 | 81.28% |
| Carcinogenicity (trinary) | Non-required | 0.6841 | 68.41% |
| Eye corrosion | - | 0.8364 | 83.64% |
| Eye irritation | - | 0.5525 | 55.25% |
| Skin irritation | + | 0.4905 | 49.05% |
| Skin corrosion | - | 0.8795 | 87.95% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6177 | 61.77% |
| Micronuclear | - | 0.5341 | 53.41% |
| Hepatotoxicity | + | 0.5658 | 56.58% |
| skin sensitisation | - | 0.5391 | 53.91% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7473 | 74.73% |
| Acute Oral Toxicity (c) | III | 0.5850 | 58.50% |
| Estrogen receptor binding | - | 0.8594 | 85.94% |
| Androgen receptor binding | - | 0.6767 | 67.67% |
| Thyroid receptor binding | - | 0.5875 | 58.75% |
| Glucocorticoid receptor binding | - | 0.8636 | 86.36% |
| Aromatase binding | - | 0.8724 | 87.24% |
| PPAR gamma | - | 0.7194 | 71.94% |
| Honey bee toxicity | - | 0.9835 | 98.35% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9215 | 92.15% |
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 | 95.81% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.35% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.73% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.57% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.86% | 90.71% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.43% | 93.65% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.15% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.79% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.03% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 131849055 |
| LOTUS | LTS0095392 |
| wikiData | Q105223415 |