5-hydroxy-4-methoxy-5,6-dihydro-2H-pyran-2-one
| Internal ID | 53e6620a-0d83-4bd1-994c-8a5fb0499b71 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 3-hydroxy-4-methoxy-2,3-dihydropyran-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H8O4/c1-9-5-2-6(8)10-3-4(5)7/h2,4,7H,3H2,1H3 |
| InChI Key | PBEXSRJMCVDBFK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C6H8O4 |
| Molecular Weight | 144.12 g/mol |
| Exact Mass | 144.04225873 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -0.57 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 5-hydroxy-4-methoxy-5,6-dihydro-2H-pyran-2-one |
| Compound NP-017906 |
| CHEBI:183447 |
| AKOS040738457 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9203 | 92.03% |
| Caco-2 | + | 0.5179 | 51.79% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7841 | 78.41% |
| OATP2B1 inhibitior | - | 0.8485 | 84.85% |
| OATP1B1 inhibitior | + | 0.9673 | 96.73% |
| OATP1B3 inhibitior | + | 0.9684 | 96.84% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9279 | 92.79% |
| P-glycoprotein inhibitior | - | 0.9777 | 97.77% |
| P-glycoprotein substrate | - | 0.9260 | 92.60% |
| CYP3A4 substrate | - | 0.6251 | 62.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8840 | 88.40% |
| CYP3A4 inhibition | - | 0.9768 | 97.68% |
| CYP2C9 inhibition | - | 0.9813 | 98.13% |
| CYP2C19 inhibition | - | 0.9232 | 92.32% |
| CYP2D6 inhibition | - | 0.9610 | 96.10% |
| CYP1A2 inhibition | - | 0.9038 | 90.38% |
| CYP2C8 inhibition | - | 0.9867 | 98.67% |
| CYP inhibitory promiscuity | - | 0.9327 | 93.27% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8828 | 88.28% |
| Carcinogenicity (trinary) | Non-required | 0.6733 | 67.33% |
| Eye corrosion | - | 0.9345 | 93.45% |
| Eye irritation | + | 0.8410 | 84.10% |
| Skin irritation | - | 0.6125 | 61.25% |
| Skin corrosion | - | 0.9263 | 92.63% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8735 | 87.35% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5551 | 55.51% |
| skin sensitisation | - | 0.8455 | 84.55% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5844 | 58.44% |
| Acute Oral Toxicity (c) | III | 0.5442 | 54.42% |
| Estrogen receptor binding | - | 0.7767 | 77.67% |
| Androgen receptor binding | - | 0.7023 | 70.23% |
| Thyroid receptor binding | - | 0.9155 | 91.55% |
| Glucocorticoid receptor binding | - | 0.7914 | 79.14% |
| Aromatase binding | - | 0.9175 | 91.75% |
| PPAR gamma | - | 0.7497 | 74.97% |
| Honey bee toxicity | - | 0.9172 | 91.72% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.8007 | 80.07% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.35% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.49% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.62% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.37% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.20% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.25% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.22% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.13% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.02% | 97.09% |
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 | 56773935 |
| LOTUS | LTS0020444 |
| wikiData | Q77503618 |