5,6-dihydro-4-methoxy-6-hydroxymethyl-2H-pyran-2-one
| Internal ID | e30a8236-a7eb-436d-a3f6-086e793119cf |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 2-(hydroxymethyl)-4-methoxy-2,3-dihydropyran-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H10O4/c1-10-5-2-6(4-8)11-7(9)3-5/h3,6,8H,2,4H2,1H3 |
| InChI Key | QUJDFTSXJVDPHX-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C7H10O4 |
| Molecular Weight | 158.15 g/mol |
| Exact Mass | 158.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.18 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 5,6-dihydro-4-methoxy-6-hydroxymethyl-2H-pyran-2-one |
| 5,6-Dihydro-4-methoxy-6-hydroxymethyl-2 H -pyran-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9380 | 93.80% |
| Caco-2 | + | 0.5959 | 59.59% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7889 | 78.89% |
| OATP2B1 inhibitior | - | 0.8538 | 85.38% |
| OATP1B1 inhibitior | + | 0.9370 | 93.70% |
| OATP1B3 inhibitior | + | 0.9555 | 95.55% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9375 | 93.75% |
| P-glycoprotein inhibitior | - | 0.9750 | 97.50% |
| P-glycoprotein substrate | - | 0.9405 | 94.05% |
| CYP3A4 substrate | - | 0.6338 | 63.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8796 | 87.96% |
| CYP3A4 inhibition | - | 0.9715 | 97.15% |
| CYP2C9 inhibition | - | 0.9729 | 97.29% |
| CYP2C19 inhibition | - | 0.9027 | 90.27% |
| CYP2D6 inhibition | - | 0.9527 | 95.27% |
| CYP1A2 inhibition | - | 0.8900 | 89.00% |
| CYP2C8 inhibition | - | 0.9773 | 97.73% |
| CYP inhibitory promiscuity | - | 0.9033 | 90.33% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9528 | 95.28% |
| Carcinogenicity (trinary) | Non-required | 0.7407 | 74.07% |
| Eye corrosion | - | 0.9343 | 93.43% |
| Eye irritation | + | 0.8266 | 82.66% |
| Skin irritation | - | 0.6668 | 66.68% |
| Skin corrosion | - | 0.9412 | 94.12% |
| Ames mutagenesis | - | 0.7270 | 72.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7503 | 75.03% |
| Micronuclear | - | 0.7641 | 76.41% |
| Hepatotoxicity | + | 0.7052 | 70.52% |
| skin sensitisation | - | 0.8474 | 84.74% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5235 | 52.35% |
| Acute Oral Toxicity (c) | III | 0.5033 | 50.33% |
| Estrogen receptor binding | - | 0.7717 | 77.17% |
| Androgen receptor binding | - | 0.6068 | 60.68% |
| Thyroid receptor binding | - | 0.7510 | 75.10% |
| Glucocorticoid receptor binding | - | 0.7536 | 75.36% |
| Aromatase binding | - | 0.7291 | 72.91% |
| PPAR gamma | - | 0.6918 | 69.18% |
| Honey bee toxicity | - | 0.8085 | 80.85% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.7976 | 79.76% |
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 | 91.58% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.55% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.01% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.46% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.30% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.18% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.45% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.37% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.96% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.45% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.00% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 56773906 |
| LOTUS | LTS0107607 |
| wikiData | Q105228219 |