4-Hydroxy-5-methyl-3-(5-methylhexyl)oxolan-2-one
| Internal ID | 0ad12038-8aa5-4ab1-b14e-f04282170dfd |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | 4-hydroxy-5-methyl-3-(5-methylhexyl)oxolan-2-one |
| SMILES (Canonical) | CC1C(C(C(=O)O1)CCCCC(C)C)O |
| SMILES (Isomeric) | CC1C(C(C(=O)O1)CCCCC(C)C)O |
| InChI | InChI=1S/C12H22O3/c1-8(2)6-4-5-7-10-11(13)9(3)15-12(10)14/h8-11,13H,4-7H2,1-3H3 |
| InChI Key | GDTDLFVRRJOGFD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H22O3 |
| Molecular Weight | 214.30 g/mol |
| Exact Mass | 214.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.13 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9572 | 95.72% |
| Caco-2 | - | 0.6030 | 60.30% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7533 | 75.33% |
| OATP2B1 inhibitior | - | 0.8443 | 84.43% |
| OATP1B1 inhibitior | + | 0.9298 | 92.98% |
| OATP1B3 inhibitior | + | 0.9274 | 92.74% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9645 | 96.45% |
| P-glycoprotein inhibitior | - | 0.9373 | 93.73% |
| P-glycoprotein substrate | - | 0.7717 | 77.17% |
| CYP3A4 substrate | - | 0.5407 | 54.07% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8546 | 85.46% |
| CYP3A4 inhibition | - | 0.7503 | 75.03% |
| CYP2C9 inhibition | - | 0.6669 | 66.69% |
| CYP2C19 inhibition | - | 0.7021 | 70.21% |
| CYP2D6 inhibition | - | 0.9242 | 92.42% |
| CYP1A2 inhibition | - | 0.6904 | 69.04% |
| CYP2C8 inhibition | - | 0.9902 | 99.02% |
| CYP inhibitory promiscuity | - | 0.8867 | 88.67% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6347 | 63.47% |
| Eye corrosion | - | 0.9037 | 90.37% |
| Eye irritation | + | 0.6736 | 67.36% |
| Skin irritation | - | 0.5499 | 54.99% |
| Skin corrosion | - | 0.8322 | 83.22% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7598 | 75.98% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7005 | 70.05% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.4617 | 46.17% |
| Acute Oral Toxicity (c) | III | 0.6200 | 62.00% |
| Estrogen receptor binding | - | 0.6696 | 66.96% |
| Androgen receptor binding | - | 0.6593 | 65.93% |
| Thyroid receptor binding | - | 0.6919 | 69.19% |
| Glucocorticoid receptor binding | - | 0.4903 | 49.03% |
| Aromatase binding | - | 0.8024 | 80.24% |
| PPAR gamma | - | 0.8268 | 82.68% |
| Honey bee toxicity | - | 0.9396 | 93.96% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9109 | 91.09% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.81% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.21% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.63% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.92% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.83% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.93% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.92% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.50% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.15% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.93% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.82% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85230652 |
| LOTUS | LTS0151036 |
| wikiData | Q104167077 |