Marilactone
| Internal ID | 53e642fa-361c-4560-9708-252c572b5fc7 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 6-ethyl-4-hydroxy-3-methylpyran-2-one |
| SMILES (Canonical) | CCC1=CC(=C(C(=O)O1)C)O |
| SMILES (Isomeric) | CCC1=CC(=C(C(=O)O1)C)O |
| InChI | InChI=1S/C8H10O3/c1-3-6-4-7(9)5(2)8(10)11-6/h4,9H,3H2,1-2H3 |
| InChI Key | USMZMYPGRVEPNO-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C8H10O3 |
| Molecular Weight | 154.16 g/mol |
| Exact Mass | 154.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.22 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 6-Ethyl-4-hydroxy-3-methylpyran-2-one |
| RefChem:155818 |
| 34818-17-2 |
| 6-ethyl-4-hydroxy-3-methyl-2H-pyran-2-one |
| orb1682160 |
| CHEMBL2335711 |
| CHEBI:198184 |
| AKOS040762023 |
| 6-ethyl-4-hydroxy-3-methyl-pyran-2-one |
| WS-02141 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9723 | 97.23% |
| Caco-2 | + | 0.8952 | 89.52% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8807 | 88.07% |
| OATP2B1 inhibitior | - | 0.8509 | 85.09% |
| OATP1B1 inhibitior | + | 0.8844 | 88.44% |
| OATP1B3 inhibitior | + | 0.9805 | 98.05% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9270 | 92.70% |
| P-glycoprotein inhibitior | - | 0.9597 | 95.97% |
| P-glycoprotein substrate | - | 0.9652 | 96.52% |
| CYP3A4 substrate | - | 0.7024 | 70.24% |
| CYP2C9 substrate | + | 0.7031 | 70.31% |
| CYP2D6 substrate | - | 0.8744 | 87.44% |
| CYP3A4 inhibition | - | 0.8653 | 86.53% |
| CYP2C9 inhibition | - | 0.7036 | 70.36% |
| CYP2C19 inhibition | - | 0.5638 | 56.38% |
| CYP2D6 inhibition | - | 0.9450 | 94.50% |
| CYP1A2 inhibition | - | 0.8650 | 86.50% |
| CYP2C8 inhibition | - | 0.9373 | 93.73% |
| CYP inhibitory promiscuity | - | 0.8033 | 80.33% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8328 | 83.28% |
| Carcinogenicity (trinary) | Non-required | 0.6909 | 69.09% |
| Eye corrosion | - | 0.8739 | 87.39% |
| Eye irritation | + | 0.8825 | 88.25% |
| Skin irritation | + | 0.5691 | 56.91% |
| Skin corrosion | - | 0.8614 | 86.14% |
| Ames mutagenesis | - | 0.7274 | 72.74% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7251 | 72.51% |
| Micronuclear | + | 0.5218 | 52.18% |
| Hepatotoxicity | + | 0.7158 | 71.58% |
| skin sensitisation | - | 0.6282 | 62.82% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7883 | 78.83% |
| Acute Oral Toxicity (c) | III | 0.5049 | 50.49% |
| Estrogen receptor binding | - | 0.9280 | 92.80% |
| Androgen receptor binding | - | 0.6711 | 67.11% |
| Thyroid receptor binding | - | 0.7398 | 73.98% |
| Glucocorticoid receptor binding | - | 0.8358 | 83.58% |
| Aromatase binding | - | 0.7342 | 73.42% |
| PPAR gamma | - | 0.7372 | 73.72% |
| Honey bee toxicity | - | 0.9760 | 97.60% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.7256 | 72.56% |
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 | 92.80% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.24% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.70% | 94.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.57% | 93.65% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.45% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.82% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.92% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.85% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.84% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 54719445 |
| LOTUS | LTS0214804 |
| wikiData | Q75058622 |