2(3H)-Furanone, dihydro-3-methyl-, (R)-
| Internal ID | 5199d082-b8c6-4a78-bf17-dab6ff5d1581 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (3R)-3-methyloxolan-2-one |
| SMILES (Canonical) | CC1CCOC1=O |
| SMILES (Isomeric) | C[C@@H]1CCOC1=O |
| InChI | InChI=1S/C5H8O2/c1-4-2-3-7-5(4)6/h4H,2-3H2,1H3/t4-/m1/s1 |
| InChI Key | QGLBZNZGBLRJGS-SCSAIBSYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C5H8O2 |
| Molecular Weight | 100.12 g/mol |
| Exact Mass | 100.052429494 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.57 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 55254-35-8 |
| L8118R8Y55 |
| (R)-Dihydro-3-methyl-2(3H)-furanone |
| UNII-L8118R8Y55 |
| alpha-Methylbutyrolactone, (R)- |
| 2(3H)-Furanone, dihydro-3-methyl-, (3R)- |
| alpha-Methylbutyrolactone, (+)- |
| (R)-2-Methyl-gamma-butyrolactone |
| (+)-alpha-Methyl-gamma-butyrolactone |
| SCHEMBL862568 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | - | 0.5673 | 56.73% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.5207 | 52.07% |
| OATP2B1 inhibitior | - | 0.8468 | 84.68% |
| OATP1B1 inhibitior | + | 0.9697 | 96.97% |
| OATP1B3 inhibitior | + | 0.9523 | 95.23% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9442 | 94.42% |
| P-glycoprotein inhibitior | - | 0.9900 | 99.00% |
| P-glycoprotein substrate | - | 0.9698 | 96.98% |
| CYP3A4 substrate | - | 0.6858 | 68.58% |
| CYP2C9 substrate | + | 0.6131 | 61.31% |
| CYP2D6 substrate | - | 0.8625 | 86.25% |
| CYP3A4 inhibition | - | 0.9773 | 97.73% |
| CYP2C9 inhibition | - | 0.9322 | 93.22% |
| CYP2C19 inhibition | - | 0.8775 | 87.75% |
| CYP2D6 inhibition | - | 0.9496 | 94.96% |
| CYP1A2 inhibition | - | 0.6702 | 67.02% |
| CYP2C8 inhibition | - | 0.9949 | 99.49% |
| CYP inhibitory promiscuity | - | 0.9768 | 97.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6074 | 60.74% |
| Eye corrosion | + | 0.7303 | 73.03% |
| Eye irritation | + | 0.9833 | 98.33% |
| Skin irritation | + | 0.8341 | 83.41% |
| Skin corrosion | - | 0.8289 | 82.89% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7811 | 78.11% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.7917 | 79.17% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.6858 | 68.58% |
| Acute Oral Toxicity (c) | IV | 0.6179 | 61.79% |
| Estrogen receptor binding | - | 0.9012 | 90.12% |
| Androgen receptor binding | - | 0.6629 | 66.29% |
| Thyroid receptor binding | - | 0.9160 | 91.60% |
| Glucocorticoid receptor binding | - | 0.9141 | 91.41% |
| Aromatase binding | - | 0.9146 | 91.46% |
| PPAR gamma | - | 0.9129 | 91.29% |
| Honey bee toxicity | - | 0.9397 | 93.97% |
| Biodegradation | + | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.3815 | 38.15% |
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 |
|---|---|---|---|---|
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.94% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.77% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.55% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.70% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.63% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.52% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.41% | 91.11% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.21% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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