(2S,3S,4R)-2,4-Dimethyl-5-oxotetrahydrofuran-3-carboxylic acid
| Internal ID | de6f8eac-8c53-44b8-92fe-62870cee63c5 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (2R,3S,4S)-2,4-dimethyl-5-oxooxolane-3-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H10O4/c1-3-5(6(8)9)4(2)11-7(3)10/h3-5H,1-2H3,(H,8,9)/t3-,4+,5-/m0/s1 |
| InChI Key | LGLJEWALBGALSD-LMVFSUKVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C7H10O4 |
| Molecular Weight | 158.15 g/mol |
| Exact Mass | 158.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.27 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEBI:206554 |
| (2R,3S,4S)-2,4-dimethyl-5-oxooxolane-3-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9304 | 93.04% |
| Caco-2 | - | 0.8204 | 82.04% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7467 | 74.67% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.9148 | 91.48% |
| OATP1B3 inhibitior | + | 0.9532 | 95.32% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9659 | 96.59% |
| P-glycoprotein inhibitior | - | 0.9513 | 95.13% |
| P-glycoprotein substrate | - | 0.9595 | 95.95% |
| CYP3A4 substrate | - | 0.6873 | 68.73% |
| CYP2C9 substrate | + | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.9009 | 90.09% |
| CYP3A4 inhibition | - | 0.9546 | 95.46% |
| CYP2C9 inhibition | - | 0.9627 | 96.27% |
| CYP2C19 inhibition | - | 0.9583 | 95.83% |
| CYP2D6 inhibition | - | 0.9634 | 96.34% |
| CYP1A2 inhibition | - | 0.9258 | 92.58% |
| CYP2C8 inhibition | - | 0.9944 | 99.44% |
| CYP inhibitory promiscuity | - | 0.9772 | 97.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8943 | 89.43% |
| Carcinogenicity (trinary) | Non-required | 0.6508 | 65.08% |
| Eye corrosion | + | 0.5291 | 52.91% |
| Eye irritation | + | 0.8113 | 81.13% |
| Skin irritation | - | 0.5401 | 54.01% |
| Skin corrosion | - | 0.6658 | 66.58% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8870 | 88.70% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.9201 | 92.01% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5801 | 58.01% |
| Acute Oral Toxicity (c) | II | 0.4101 | 41.01% |
| Estrogen receptor binding | - | 0.6695 | 66.95% |
| Androgen receptor binding | - | 0.7756 | 77.56% |
| Thyroid receptor binding | - | 0.8659 | 86.59% |
| Glucocorticoid receptor binding | - | 0.8430 | 84.30% |
| Aromatase binding | - | 0.8526 | 85.26% |
| PPAR gamma | - | 0.8370 | 83.70% |
| Honey bee toxicity | - | 0.9619 | 96.19% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.4000 | 40.00% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.19% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.04% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139586819 |
| LOTUS | LTS0265109 |
| wikiData | Q77515246 |