3-(2-Methyl-3-oxobutyl)oxolan-2-one
| Internal ID | 70f3875c-02e2-47f9-a974-9af4edfd158b |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | 3-(2-methyl-3-oxobutyl)oxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H14O3/c1-6(7(2)10)5-8-3-4-12-9(8)11/h6,8H,3-5H2,1-2H3 |
| InChI Key | IBSYDXNDQOJSLK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H14O3 |
| Molecular Weight | 170.21 g/mol |
| Exact Mass | 170.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.16 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9885 | 98.85% |
| Caco-2 | + | 0.5813 | 58.13% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8159 | 81.59% |
| OATP2B1 inhibitior | - | 0.8407 | 84.07% |
| OATP1B1 inhibitior | + | 0.9562 | 95.62% |
| OATP1B3 inhibitior | + | 0.9555 | 95.55% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.9289 | 92.89% |
| P-glycoprotein inhibitior | - | 0.9748 | 97.48% |
| P-glycoprotein substrate | - | 0.9146 | 91.46% |
| CYP3A4 substrate | - | 0.6097 | 60.97% |
| CYP2C9 substrate | + | 0.6131 | 61.31% |
| CYP2D6 substrate | - | 0.8577 | 85.77% |
| CYP3A4 inhibition | - | 0.8926 | 89.26% |
| CYP2C9 inhibition | - | 0.9127 | 91.27% |
| CYP2C19 inhibition | - | 0.9131 | 91.31% |
| CYP2D6 inhibition | - | 0.9134 | 91.34% |
| CYP1A2 inhibition | - | 0.7990 | 79.90% |
| CYP2C8 inhibition | - | 0.9794 | 97.94% |
| CYP inhibitory promiscuity | - | 0.9542 | 95.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7353 | 73.53% |
| Eye corrosion | - | 0.8591 | 85.91% |
| Eye irritation | - | 0.5429 | 54.29% |
| Skin irritation | - | 0.5683 | 56.83% |
| Skin corrosion | - | 0.9224 | 92.24% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5929 | 59.29% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6235 | 62.35% |
| skin sensitisation | - | 0.8611 | 86.11% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.5614 | 56.14% |
| Acute Oral Toxicity (c) | III | 0.7759 | 77.59% |
| Estrogen receptor binding | - | 0.7282 | 72.82% |
| Androgen receptor binding | - | 0.5052 | 50.52% |
| Thyroid receptor binding | - | 0.8752 | 87.52% |
| Glucocorticoid receptor binding | - | 0.8600 | 86.00% |
| Aromatase binding | - | 0.8527 | 85.27% |
| PPAR gamma | - | 0.9327 | 93.27% |
| Honey bee toxicity | - | 0.9388 | 93.88% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9417 | 94.17% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.59% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.13% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.78% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.81% | 85.14% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.35% | 83.10% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.18% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.23% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.70% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.20% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.47% | 95.89% |
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 | 75146669 |
| LOTUS | LTS0115493 |
| wikiData | Q105110775 |