2-hydroxy-3-methyl-6-[(2S,4S)-4-methyl-3-oxohexan-2-yl]pyran-4-one
| Internal ID | 61076adf-0d42-4065-859e-85d26817c0f0 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 2-hydroxy-3-methyl-6-[(2S,4S)-4-methyl-3-oxohexan-2-yl]pyran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H18O4/c1-5-7(2)12(15)9(4)11-6-10(14)8(3)13(16)17-11/h6-7,9,16H,5H2,1-4H3/t7-,9-/m0/s1 |
| InChI Key | NPTUKFZTSPTZNB-CBAPKCEASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H18O4 |
| Molecular Weight | 238.28 g/mol |
| Exact Mass | 238.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.37 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-hydroxy-3-methyl-6-[(2S,4S)-4-methyl-3-oxohexan-2-yl]pyran-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-hydroxy-3-methyl-6-2s4s-4-methyl-3-oxohexan-2-ylpyran-4-one.jpg "2D Structure of 2-hydroxy-3-methyl-6-[(2S,4S)-4-methyl-3-oxohexan-2-yl]pyran-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9406 | 94.06% |
| Caco-2 | + | 0.8845 | 88.45% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7902 | 79.02% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8018 | 80.18% |
| OATP1B3 inhibitior | + | 0.9461 | 94.61% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8148 | 81.48% |
| P-glycoprotein inhibitior | - | 0.8729 | 87.29% |
| P-glycoprotein substrate | - | 0.8821 | 88.21% |
| CYP3A4 substrate | - | 0.6561 | 65.61% |
| CYP2C9 substrate | + | 0.6467 | 64.67% |
| CYP2D6 substrate | - | 0.8344 | 83.44% |
| CYP3A4 inhibition | - | 0.9192 | 91.92% |
| CYP2C9 inhibition | - | 0.6586 | 65.86% |
| CYP2C19 inhibition | - | 0.8187 | 81.87% |
| CYP2D6 inhibition | - | 0.9534 | 95.34% |
| CYP1A2 inhibition | - | 0.7638 | 76.38% |
| CYP2C8 inhibition | - | 0.9305 | 93.05% |
| CYP inhibitory promiscuity | - | 0.9178 | 91.78% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8028 | 80.28% |
| Carcinogenicity (trinary) | Non-required | 0.7004 | 70.04% |
| Eye corrosion | - | 0.9387 | 93.87% |
| Eye irritation | - | 0.8665 | 86.65% |
| Skin irritation | - | 0.7089 | 70.89% |
| Skin corrosion | - | 0.8911 | 89.11% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5986 | 59.86% |
| Micronuclear | - | 0.5541 | 55.41% |
| Hepatotoxicity | + | 0.6033 | 60.33% |
| skin sensitisation | - | 0.6841 | 68.41% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7855 | 78.55% |
| Acute Oral Toxicity (c) | II | 0.4534 | 45.34% |
| Estrogen receptor binding | - | 0.5564 | 55.64% |
| Androgen receptor binding | + | 0.6770 | 67.70% |
| Thyroid receptor binding | - | 0.5850 | 58.50% |
| Glucocorticoid receptor binding | - | 0.6513 | 65.13% |
| Aromatase binding | + | 0.6150 | 61.50% |
| PPAR gamma | + | 0.6197 | 61.97% |
| Honey bee toxicity | - | 0.9746 | 97.46% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | + | 0.9621 | 96.21% |
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 | 97.15% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.46% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.45% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.77% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.11% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.08% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.50% | 96.95% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.88% | 93.65% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.11% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15939562 |
| LOTUS | LTS0245265 |
| wikiData | Q105183412 |