(2R,3S)-3-hydroxy-2-methyl-5-[(2S,3R)-3-methyloxiran-2-yl]-2,3-dihydropyran-6-one
| Internal ID | 533084ed-01d1-4278-bf3d-c2258f73559a |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | (2R,3S)-3-hydroxy-2-methyl-5-[(2S,3R)-3-methyloxiran-2-yl]-2,3-dihydropyran-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H12O4/c1-4-7(10)3-6(9(11)13-4)8-5(2)12-8/h3-5,7-8,10H,1-2H3/t4-,5-,7+,8-/m1/s1 |
| InChI Key | RCAULRNMJFUWRP-HXOWADHMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H12O4 |
| Molecular Weight | 184.19 g/mol |
| Exact Mass | 184.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.01 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (2R,3S)-3-hydroxy-2-methyl-5-[(2S,3R)-3-methyloxiran-2-yl]-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/2r3s-3-hydroxy-2-methyl-5-2s3r-3-methyloxiran-2-yl-23-dihydropyran-6-one.jpg "2D Structure of (2R,3S)-3-hydroxy-2-methyl-5-[(2S,3R)-3-methyloxiran-2-yl]-2,3-dihydropyran-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9477 | 94.77% |
| Caco-2 | - | 0.5513 | 55.13% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8097 | 80.97% |
| OATP2B1 inhibitior | - | 0.8626 | 86.26% |
| OATP1B1 inhibitior | + | 0.9372 | 93.72% |
| OATP1B3 inhibitior | + | 0.9591 | 95.91% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9742 | 97.42% |
| P-glycoprotein inhibitior | - | 0.9240 | 92.40% |
| P-glycoprotein substrate | - | 0.9781 | 97.81% |
| CYP3A4 substrate | - | 0.6327 | 63.27% |
| CYP2C9 substrate | - | 0.8111 | 81.11% |
| CYP2D6 substrate | - | 0.8792 | 87.92% |
| CYP3A4 inhibition | - | 0.9015 | 90.15% |
| CYP2C9 inhibition | - | 0.8963 | 89.63% |
| CYP2C19 inhibition | - | 0.6832 | 68.32% |
| CYP2D6 inhibition | - | 0.9505 | 95.05% |
| CYP1A2 inhibition | - | 0.9382 | 93.82% |
| CYP2C8 inhibition | - | 0.9904 | 99.04% |
| CYP inhibitory promiscuity | - | 0.8268 | 82.68% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8443 | 84.43% |
| Carcinogenicity (trinary) | Non-required | 0.4915 | 49.15% |
| Eye corrosion | - | 0.9422 | 94.22% |
| Eye irritation | - | 0.6788 | 67.88% |
| Skin irritation | + | 0.5281 | 52.81% |
| Skin corrosion | - | 0.9201 | 92.01% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7770 | 77.70% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.7649 | 76.49% |
| skin sensitisation | - | 0.7752 | 77.52% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6071 | 60.71% |
| Acute Oral Toxicity (c) | III | 0.4323 | 43.23% |
| Estrogen receptor binding | - | 0.8589 | 85.89% |
| Androgen receptor binding | - | 0.7477 | 74.77% |
| Thyroid receptor binding | - | 0.6642 | 66.42% |
| Glucocorticoid receptor binding | - | 0.8642 | 86.42% |
| Aromatase binding | - | 0.8441 | 84.41% |
| PPAR gamma | - | 0.8263 | 82.63% |
| Honey bee toxicity | - | 0.9305 | 93.05% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.7075 | 70.75% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.61% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.15% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.56% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.54% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.54% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.22% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.18% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15742453 |
| LOTUS | LTS0243035 |
| wikiData | Q105233470 |