(6R)-6-hydroxy-6-(hydroxymethyl)-2H-pyran-5-one
| Internal ID | 58980672-018b-43f6-baac-cbf8a9fb4e6c |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | (6R)-6-hydroxy-6-(hydroxymethyl)-2H-pyran-5-one |
| SMILES (Canonical) | C1C=CC(=O)C(O1)(CO)O |
| SMILES (Isomeric) | C1C=CC(=O)[C@](O1)(CO)O |
| InChI | InChI=1S/C6H8O4/c7-4-6(9)5(8)2-1-3-10-6/h1-2,7,9H,3-4H2/t6-/m1/s1 |
| InChI Key | FUJVJJBVXLPRQJ-ZCFIWIBFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C6H8O4 |
| Molecular Weight | 144.12 g/mol |
| Exact Mass | 144.04225873 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -1.18 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7419 | 74.19% |
| Caco-2 | + | 0.5919 | 59.19% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8265 | 82.65% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.9514 | 95.14% |
| OATP1B3 inhibitior | + | 0.9634 | 96.34% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9391 | 93.91% |
| P-glycoprotein inhibitior | - | 0.9900 | 99.00% |
| P-glycoprotein substrate | - | 0.9663 | 96.63% |
| CYP3A4 substrate | - | 0.6123 | 61.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8684 | 86.84% |
| CYP3A4 inhibition | - | 0.9610 | 96.10% |
| CYP2C9 inhibition | - | 0.9674 | 96.74% |
| CYP2C19 inhibition | - | 0.9118 | 91.18% |
| CYP2D6 inhibition | - | 0.9476 | 94.76% |
| CYP1A2 inhibition | - | 0.9619 | 96.19% |
| CYP2C8 inhibition | - | 0.9801 | 98.01% |
| CYP inhibitory promiscuity | - | 0.9866 | 98.66% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6810 | 68.10% |
| Eye corrosion | - | 0.9789 | 97.89% |
| Eye irritation | + | 0.8262 | 82.62% |
| Skin irritation | - | 0.8193 | 81.93% |
| Skin corrosion | - | 0.9145 | 91.45% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7930 | 79.30% |
| Micronuclear | - | 0.8041 | 80.41% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8800 | 88.00% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.7207 | 72.07% |
| Acute Oral Toxicity (c) | III | 0.4594 | 45.94% |
| Estrogen receptor binding | - | 0.8965 | 89.65% |
| Androgen receptor binding | - | 0.7571 | 75.71% |
| Thyroid receptor binding | - | 0.8050 | 80.50% |
| Glucocorticoid receptor binding | - | 0.8304 | 83.04% |
| Aromatase binding | - | 0.7818 | 78.18% |
| PPAR gamma | - | 0.7834 | 78.34% |
| Honey bee toxicity | - | 0.9455 | 94.55% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.6565 | 65.65% |
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 | 96.39% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.05% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.82% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.64% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.98% | 90.00% |
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 | 142890296 |
| LOTUS | LTS0179461 |
| wikiData | Q105001798 |