(3R,4R,5S)-4-hydroxy-5-methyl-3-(3-methylbutyl)oxolan-2-one
| Internal ID | c86d8d50-a9ad-4484-a591-3d97def2b74e |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (3R,4R,5S)-4-hydroxy-5-methyl-3-(3-methylbutyl)oxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H18O3/c1-6(2)4-5-8-9(11)7(3)13-10(8)12/h6-9,11H,4-5H2,1-3H3/t7-,8+,9-/m0/s1 |
| InChI Key | KBJCRTCKPJQWOP-YIZRAAEISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H18O3 |
| Molecular Weight | 186.25 g/mol |
| Exact Mass | 186.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.34 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEMBL501148 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9559 | 95.59% |
| Caco-2 | - | 0.5480 | 54.80% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7261 | 72.61% |
| OATP2B1 inhibitior | - | 0.8455 | 84.55% |
| OATP1B1 inhibitior | + | 0.9192 | 91.92% |
| OATP1B3 inhibitior | + | 0.9268 | 92.68% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9725 | 97.25% |
| P-glycoprotein inhibitior | - | 0.9558 | 95.58% |
| P-glycoprotein substrate | - | 0.8558 | 85.58% |
| CYP3A4 substrate | - | 0.6215 | 62.15% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8546 | 85.46% |
| CYP3A4 inhibition | - | 0.8484 | 84.84% |
| CYP2C9 inhibition | - | 0.7202 | 72.02% |
| CYP2C19 inhibition | - | 0.7741 | 77.41% |
| CYP2D6 inhibition | - | 0.9343 | 93.43% |
| CYP1A2 inhibition | - | 0.7174 | 71.74% |
| CYP2C8 inhibition | - | 0.9954 | 99.54% |
| CYP inhibitory promiscuity | - | 0.9017 | 90.17% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6168 | 61.68% |
| Eye corrosion | - | 0.8917 | 89.17% |
| Eye irritation | + | 0.7793 | 77.93% |
| Skin irritation | - | 0.5283 | 52.83% |
| Skin corrosion | - | 0.7265 | 72.65% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6982 | 69.82% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.6644 | 66.44% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5629 | 56.29% |
| Acute Oral Toxicity (c) | III | 0.6005 | 60.05% |
| Estrogen receptor binding | - | 0.7943 | 79.43% |
| Androgen receptor binding | - | 0.7423 | 74.23% |
| Thyroid receptor binding | - | 0.7169 | 71.69% |
| Glucocorticoid receptor binding | - | 0.7647 | 76.47% |
| Aromatase binding | - | 0.9282 | 92.82% |
| PPAR gamma | - | 0.9112 | 91.12% |
| Honey bee toxicity | - | 0.9274 | 92.74% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.7891 | 78.91% |
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 | 92.75% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.51% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.48% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.22% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.52% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.78% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.24% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.05% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11745340 |
| LOTUS | LTS0244090 |
| wikiData | Q105138273 |