(4R)-3-[(1S)-1-hydroxyethyl]-4-methyloxolan-2-one
| Internal ID | 4917a777-f1c7-44b6-be66-cdb745a7fbc0 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (4R)-3-[(1S)-1-hydroxyethyl]-4-methyloxolan-2-one |
| SMILES (Canonical) | CC1COC(=O)C1C(C)O |
| SMILES (Isomeric) | C[C@H]1COC(=O)C1[C@H](C)O |
| InChI | InChI=1S/C7H12O3/c1-4-3-10-7(9)6(4)5(2)8/h4-6,8H,3H2,1-2H3/t4-,5-,6?/m0/s1 |
| InChI Key | POKADFGKQLIDGO-HVYQYDHPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H12O3 |
| Molecular Weight | 144.17 g/mol |
| Exact Mass | 144.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.18 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (4R)-3-[(1S)-1-hydroxyethyl]-4-methyloxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4r-3-1s-1-hydroxyethyl-4-methyloxolan-2-one.jpg "2D Structure of (4R)-3-[(1S)-1-hydroxyethyl]-4-methyloxolan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9622 | 96.22% |
| Caco-2 | - | 0.6422 | 64.22% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6993 | 69.93% |
| OATP2B1 inhibitior | - | 0.8498 | 84.98% |
| OATP1B1 inhibitior | + | 0.9667 | 96.67% |
| OATP1B3 inhibitior | + | 0.9598 | 95.98% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9404 | 94.04% |
| P-glycoprotein inhibitior | - | 0.9756 | 97.56% |
| P-glycoprotein substrate | - | 0.9184 | 91.84% |
| CYP3A4 substrate | - | 0.6569 | 65.69% |
| CYP2C9 substrate | - | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.8646 | 86.46% |
| CYP3A4 inhibition | - | 0.9451 | 94.51% |
| CYP2C9 inhibition | - | 0.8844 | 88.44% |
| CYP2C19 inhibition | - | 0.9057 | 90.57% |
| CYP2D6 inhibition | - | 0.9545 | 95.45% |
| CYP1A2 inhibition | - | 0.7588 | 75.88% |
| CYP2C8 inhibition | - | 0.9958 | 99.58% |
| CYP inhibitory promiscuity | - | 0.9071 | 90.71% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5970 | 59.70% |
| Eye corrosion | - | 0.7279 | 72.79% |
| Eye irritation | + | 0.9231 | 92.31% |
| Skin irritation | - | 0.5606 | 56.06% |
| Skin corrosion | - | 0.8370 | 83.70% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8432 | 84.32% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6180 | 61.80% |
| skin sensitisation | - | 0.7815 | 78.15% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.7034 | 70.34% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6122 | 61.22% |
| Acute Oral Toxicity (c) | III | 0.4693 | 46.93% |
| Estrogen receptor binding | - | 0.8739 | 87.39% |
| Androgen receptor binding | - | 0.7300 | 73.00% |
| Thyroid receptor binding | - | 0.8828 | 88.28% |
| Glucocorticoid receptor binding | - | 0.8444 | 84.44% |
| Aromatase binding | - | 0.8574 | 85.74% |
| PPAR gamma | - | 0.9011 | 90.11% |
| Honey bee toxicity | - | 0.9440 | 94.40% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.3665 | 36.65% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.00% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.84% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.65% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.31% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.23% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.82% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.73% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.68% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.41% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162999226 |
| LOTUS | LTS0111555 |
| wikiData | Q105212464 |