3-Hydroxy-5-isobutyldihydrofuran-2(3h)-one
| Internal ID | 916a679a-cfd1-4c32-ac4e-d0d6ef2796f7 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | 3-hydroxy-5-(2-methylpropyl)oxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H14O3/c1-5(2)3-6-4-7(9)8(10)11-6/h5-7,9H,3-4H2,1-2H3 |
| InChI Key | CEBXSUCZDGSCIC-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H14O3 |
| Molecular Weight | 158.19 g/mol |
| Exact Mass | 158.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 0.71 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| SCHEMBL10548302 |
| CEBXSUCZDGSCIC-UHFFFAOYSA-N |
| alpha-hydroxy-gamma-isobutyl-gamma-butyrolactone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9477 | 94.77% |
| Caco-2 | + | 0.5682 | 56.82% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7028 | 70.28% |
| OATP2B1 inhibitior | - | 0.8479 | 84.79% |
| OATP1B1 inhibitior | + | 0.9608 | 96.08% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9547 | 95.47% |
| P-glycoprotein inhibitior | - | 0.9829 | 98.29% |
| P-glycoprotein substrate | - | 0.8780 | 87.80% |
| CYP3A4 substrate | - | 0.6342 | 63.42% |
| CYP2C9 substrate | + | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.8494 | 84.94% |
| CYP3A4 inhibition | - | 0.9422 | 94.22% |
| CYP2C9 inhibition | - | 0.9033 | 90.33% |
| CYP2C19 inhibition | - | 0.8618 | 86.18% |
| CYP2D6 inhibition | - | 0.9531 | 95.31% |
| CYP1A2 inhibition | - | 0.9100 | 91.00% |
| CYP2C8 inhibition | - | 0.9931 | 99.31% |
| CYP inhibitory promiscuity | - | 0.9393 | 93.93% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5830 | 58.30% |
| Eye corrosion | - | 0.8577 | 85.77% |
| Eye irritation | + | 0.9749 | 97.49% |
| Skin irritation | - | 0.5780 | 57.80% |
| Skin corrosion | - | 0.7711 | 77.11% |
| Ames mutagenesis | - | 0.6970 | 69.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7728 | 77.28% |
| Micronuclear | - | 0.7709 | 77.09% |
| Hepatotoxicity | + | 0.6552 | 65.52% |
| skin sensitisation | - | 0.5993 | 59.93% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5996 | 59.96% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5124 | 51.24% |
| Acute Oral Toxicity (c) | III | 0.5308 | 53.08% |
| Estrogen receptor binding | - | 0.8237 | 82.37% |
| Androgen receptor binding | - | 0.7369 | 73.69% |
| Thyroid receptor binding | - | 0.7480 | 74.80% |
| Glucocorticoid receptor binding | - | 0.6523 | 65.23% |
| Aromatase binding | - | 0.8468 | 84.68% |
| PPAR gamma | - | 0.8941 | 89.41% |
| Honey bee toxicity | - | 0.9267 | 92.67% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.5752 | 57.52% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.73% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.82% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.58% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.53% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.29% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.99% | 96.47% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.74% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.62% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.16% | 89.00% |
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 | 14303262 |
| LOTUS | LTS0249281 |
| wikiData | Q77380399 |