3-(4-Hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one
| Internal ID | 9427c643-7700-4890-bd4a-cd7b9ac4b7e2 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | 3-(4-hydroxy-3-methylbut-2-enyl)-5-methyloxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H16O3/c1-7(6-11)3-4-9-5-8(2)13-10(9)12/h3,8-9,11H,4-6H2,1-2H3 |
| InChI Key | ADBMMOURWGZZKA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H16O3 |
| Molecular Weight | 184.23 g/mol |
| Exact Mass | 184.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.27 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9831 | 98.31% |
| Caco-2 | + | 0.7597 | 75.97% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7279 | 72.79% |
| OATP2B1 inhibitior | - | 0.8465 | 84.65% |
| OATP1B1 inhibitior | + | 0.9231 | 92.31% |
| OATP1B3 inhibitior | + | 0.9578 | 95.78% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9718 | 97.18% |
| P-glycoprotein inhibitior | - | 0.9848 | 98.48% |
| P-glycoprotein substrate | - | 0.8756 | 87.56% |
| CYP3A4 substrate | - | 0.5539 | 55.39% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | - | 0.8721 | 87.21% |
| CYP3A4 inhibition | - | 0.8172 | 81.72% |
| CYP2C9 inhibition | - | 0.8728 | 87.28% |
| CYP2C19 inhibition | - | 0.8371 | 83.71% |
| CYP2D6 inhibition | - | 0.9160 | 91.60% |
| CYP1A2 inhibition | - | 0.6851 | 68.51% |
| CYP2C8 inhibition | - | 0.9794 | 97.94% |
| CYP inhibitory promiscuity | - | 0.7621 | 76.21% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.8944 | 89.44% |
| Carcinogenicity (trinary) | Non-required | 0.6045 | 60.45% |
| Eye corrosion | - | 0.9420 | 94.20% |
| Eye irritation | + | 0.6631 | 66.31% |
| Skin irritation | - | 0.5708 | 57.08% |
| Skin corrosion | - | 0.8916 | 89.16% |
| Ames mutagenesis | - | 0.5932 | 59.32% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7436 | 74.36% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.6954 | 69.54% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.6231 | 62.31% |
| Acute Oral Toxicity (c) | III | 0.6115 | 61.15% |
| Estrogen receptor binding | - | 0.9037 | 90.37% |
| Androgen receptor binding | - | 0.5730 | 57.30% |
| Thyroid receptor binding | - | 0.7432 | 74.32% |
| Glucocorticoid receptor binding | - | 0.6825 | 68.25% |
| Aromatase binding | - | 0.8142 | 81.42% |
| PPAR gamma | - | 0.8580 | 85.80% |
| Honey bee toxicity | - | 0.8383 | 83.83% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9151 | 91.51% |
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 | 92.90% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.90% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.22% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.70% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.60% | 97.25% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.51% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.80% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.76% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.68% | 97.09% |
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 | 130144041 |
| LOTUS | LTS0187383 |
| wikiData | Q103816003 |