(2R,3S)-3,5-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-6-one
| Internal ID | 485b087b-75b8-4b24-a6b6-f75d3b222051 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | (2R,3S)-3,5-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-6-one |
| SMILES (Canonical) | C1=C(C(=O)OC(C1O)CO)O |
| SMILES (Isomeric) | C1=C(C(=O)O[C@@H]([C@H]1O)CO)O |
| InChI | InChI=1S/C6H8O5/c7-2-5-3(8)1-4(9)6(10)11-5/h1,3,5,7-9H,2H2/t3-,5+/m0/s1 |
| InChI Key | YIKUQZIFYNWLBE-WVZVXSGGSA-N |
| Popularity | 0 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 | -0.60 |
| Atomic LogP (AlogP) | -1.29 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6463 | 64.63% |
| Caco-2 | - | 0.8944 | 89.44% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7300 | 73.00% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.8742 | 87.42% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9885 | 98.85% |
| P-glycoprotein inhibitior | - | 0.9765 | 97.65% |
| P-glycoprotein substrate | - | 0.9833 | 98.33% |
| CYP3A4 substrate | - | 0.6420 | 64.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8861 | 88.61% |
| CYP3A4 inhibition | - | 0.9677 | 96.77% |
| CYP2C9 inhibition | - | 0.9711 | 97.11% |
| CYP2C19 inhibition | - | 0.9372 | 93.72% |
| CYP2D6 inhibition | - | 0.9628 | 96.28% |
| CYP1A2 inhibition | - | 0.9703 | 97.03% |
| CYP2C8 inhibition | - | 0.9740 | 97.40% |
| CYP inhibitory promiscuity | - | 0.9120 | 91.20% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9628 | 96.28% |
| Carcinogenicity (trinary) | Non-required | 0.7570 | 75.70% |
| Eye corrosion | - | 0.9703 | 97.03% |
| Eye irritation | - | 0.5090 | 50.90% |
| Skin irritation | - | 0.7092 | 70.92% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8027 | 80.27% |
| Micronuclear | - | 0.6841 | 68.41% |
| Hepatotoxicity | - | 0.5395 | 53.95% |
| skin sensitisation | - | 0.8347 | 83.47% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7698 | 76.98% |
| Acute Oral Toxicity (c) | IV | 0.4639 | 46.39% |
| Estrogen receptor binding | - | 0.7871 | 78.71% |
| Androgen receptor binding | - | 0.8599 | 85.99% |
| Thyroid receptor binding | - | 0.6579 | 65.79% |
| Glucocorticoid receptor binding | - | 0.7810 | 78.10% |
| Aromatase binding | - | 0.8452 | 84.52% |
| PPAR gamma | - | 0.7969 | 79.69% |
| Honey bee toxicity | - | 0.8755 | 87.55% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.7611 | 76.11% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.08% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.47% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.06% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.55% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.30% | 86.92% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.74% | 99.23% |
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 | 15716555 |
| LOTUS | LTS0153879 |
| wikiData | Q105348888 |