4-Hydroxy-5-(1-hydroxy-2-methylbutyl)-3,5-dimethyloxolan-2-one
| Internal ID | 6fd437fa-8777-4cb0-ac24-5cd51a9986e0 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | 4-hydroxy-5-(1-hydroxy-2-methylbutyl)-3,5-dimethyloxolan-2-one |
| SMILES (Canonical) | CCC(C)C(C1(C(C(C(=O)O1)C)O)C)O |
| SMILES (Isomeric) | CCC(C)C(C1(C(C(C(=O)O1)C)O)C)O |
| InChI | InChI=1S/C11H20O4/c1-5-6(2)8(12)11(4)9(13)7(3)10(14)15-11/h6-9,12-13H,5H2,1-4H3 |
| InChI Key | ZLPYRTWWIYGUAW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H20O4 |
| Molecular Weight | 216.27 g/mol |
| Exact Mass | 216.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 0.71 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 4aHydroxya5a(1ahydroxya2amethylbutyl)a3,5a dimethyloxolana2aone |
| 1235861-22-9 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8407 | 84.07% |
| Caco-2 | + | 0.5085 | 50.85% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5498 | 54.98% |
| OATP2B1 inhibitior | - | 0.8528 | 85.28% |
| OATP1B1 inhibitior | + | 0.8931 | 89.31% |
| OATP1B3 inhibitior | + | 0.9254 | 92.54% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8950 | 89.50% |
| P-glycoprotein inhibitior | - | 0.9468 | 94.68% |
| P-glycoprotein substrate | - | 0.8940 | 89.40% |
| CYP3A4 substrate | - | 0.5734 | 57.34% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8546 | 85.46% |
| CYP3A4 inhibition | - | 0.7878 | 78.78% |
| CYP2C9 inhibition | - | 0.8169 | 81.69% |
| CYP2C19 inhibition | - | 0.8317 | 83.17% |
| CYP2D6 inhibition | - | 0.9445 | 94.45% |
| CYP1A2 inhibition | - | 0.8294 | 82.94% |
| CYP2C8 inhibition | - | 0.9635 | 96.35% |
| CYP inhibitory promiscuity | - | 0.8408 | 84.08% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5633 | 56.33% |
| Eye corrosion | - | 0.9607 | 96.07% |
| Eye irritation | - | 0.9134 | 91.34% |
| Skin irritation | - | 0.6939 | 69.39% |
| Skin corrosion | - | 0.8890 | 88.90% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8322 | 83.22% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5033 | 50.33% |
| skin sensitisation | - | 0.6823 | 68.23% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6665 | 66.65% |
| Acute Oral Toxicity (c) | III | 0.6894 | 68.94% |
| Estrogen receptor binding | - | 0.5188 | 51.88% |
| Androgen receptor binding | - | 0.5908 | 59.08% |
| Thyroid receptor binding | + | 0.5228 | 52.28% |
| Glucocorticoid receptor binding | - | 0.6620 | 66.20% |
| Aromatase binding | - | 0.8271 | 82.71% |
| PPAR gamma | - | 0.7398 | 73.98% |
| Honey bee toxicity | - | 0.9025 | 90.25% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.7266 | 72.66% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.42% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.27% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.89% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.83% | 85.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.19% | 96.47% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.85% | 96.77% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.45% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.61% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.88% | 92.88% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.78% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.58% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.37% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75215422 |
| LOTUS | LTS0155728 |
| wikiData | Q104202521 |