2-(Dihydroxymethyl)-2-hydroxy-2H-pyran-3(6H)-one
| Internal ID | 8e600064-b92e-4f00-8627-da407e33889a |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 6-(dihydroxymethyl)-6-hydroxy-2H-pyran-5-one |
| SMILES (Canonical) | C1C=CC(=O)C(O1)(C(O)O)O |
| SMILES (Isomeric) | C1C=CC(=O)C(O1)(C(O)O)O |
| InChI | InChI=1S/C6H8O5/c7-4-2-1-3-11-6(4,10)5(8)9/h1-2,5,8-10H,3H2 |
| InChI Key | CCBGJZIXYONESN-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C6H8O5 |
| Molecular Weight | 160.12 g/mol |
| Exact Mass | 160.03717335 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -1.86 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 2-(Dihydroxymethyl)-2-hydroxy-2H-pyran-3(6H)-one |
| 59896-20-7 |
| Cortalceron |
| 2H-Pyran-3(6H)-one, 2-(dihydroxymethyl)-2-hydroxy- |
| DTXSID00975305 |
| CHEBI:194327 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5960 | 59.60% |
| Caco-2 | - | 0.6801 | 68.01% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7982 | 79.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9552 | 95.52% |
| OATP1B3 inhibitior | + | 0.9704 | 97.04% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9534 | 95.34% |
| P-glycoprotein inhibitior | - | 0.9807 | 98.07% |
| P-glycoprotein substrate | - | 0.9600 | 96.00% |
| CYP3A4 substrate | - | 0.6225 | 62.25% |
| CYP2C9 substrate | - | 0.6004 | 60.04% |
| CYP2D6 substrate | - | 0.8649 | 86.49% |
| CYP3A4 inhibition | - | 0.9524 | 95.24% |
| CYP2C9 inhibition | - | 0.9283 | 92.83% |
| CYP2C19 inhibition | - | 0.9072 | 90.72% |
| CYP2D6 inhibition | - | 0.9512 | 95.12% |
| CYP1A2 inhibition | - | 0.9412 | 94.12% |
| CYP2C8 inhibition | - | 0.9882 | 98.82% |
| CYP inhibitory promiscuity | - | 0.9799 | 97.99% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6956 | 69.56% |
| Eye corrosion | - | 0.9616 | 96.16% |
| Eye irritation | - | 0.5188 | 51.88% |
| Skin irritation | - | 0.6271 | 62.71% |
| Skin corrosion | - | 0.8757 | 87.57% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8338 | 83.38% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.6429 | 64.29% |
| skin sensitisation | - | 0.8465 | 84.65% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5996 | 59.96% |
| Acute Oral Toxicity (c) | III | 0.4307 | 43.07% |
| Estrogen receptor binding | - | 0.8590 | 85.90% |
| Androgen receptor binding | - | 0.7246 | 72.46% |
| Thyroid receptor binding | - | 0.7571 | 75.71% |
| Glucocorticoid receptor binding | - | 0.6141 | 61.41% |
| Aromatase binding | - | 0.8020 | 80.20% |
| PPAR gamma | - | 0.6200 | 62.00% |
| Honey bee toxicity | - | 0.9094 | 90.94% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.4073 | 40.73% |
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 | 94.88% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.38% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.13% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.47% | 85.14% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.91% | 88.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.26% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.06% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.42% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.17% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162894 |
| LOTUS | LTS0004041 |
| wikiData | Q82959819 |