(2,3-Dimethyl-6-oxooxan-4-yl)methyl 2-methylbutanoate
| Internal ID | 1a5f4073-3f43-4362-90d0-4271886a3bdb |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | (2,3-dimethyl-6-oxooxan-4-yl)methyl 2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H22O4/c1-5-8(2)13(15)16-7-11-6-12(14)17-10(4)9(11)3/h8-11H,5-7H2,1-4H3 |
| InChI Key | GBCSRVYNAGEKSG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H22O4 |
| Molecular Weight | 242.31 g/mol |
| Exact Mass | 242.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.16 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9742 | 97.42% |
| Caco-2 | + | 0.7294 | 72.94% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7764 | 77.64% |
| OATP2B1 inhibitior | - | 0.8502 | 85.02% |
| OATP1B1 inhibitior | + | 0.8573 | 85.73% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7150 | 71.50% |
| P-glycoprotein inhibitior | - | 0.8754 | 87.54% |
| P-glycoprotein substrate | - | 0.8443 | 84.43% |
| CYP3A4 substrate | - | 0.5889 | 58.89% |
| CYP2C9 substrate | - | 0.5862 | 58.62% |
| CYP2D6 substrate | - | 0.8777 | 87.77% |
| CYP3A4 inhibition | - | 0.9025 | 90.25% |
| CYP2C9 inhibition | - | 0.8669 | 86.69% |
| CYP2C19 inhibition | - | 0.7666 | 76.66% |
| CYP2D6 inhibition | - | 0.9221 | 92.21% |
| CYP1A2 inhibition | - | 0.7752 | 77.52% |
| CYP2C8 inhibition | - | 0.9496 | 94.96% |
| CYP inhibitory promiscuity | - | 0.8988 | 89.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8220 | 82.20% |
| Carcinogenicity (trinary) | Non-required | 0.6557 | 65.57% |
| Eye corrosion | - | 0.9504 | 95.04% |
| Eye irritation | - | 0.6028 | 60.28% |
| Skin irritation | - | 0.8293 | 82.93% |
| Skin corrosion | - | 0.9686 | 96.86% |
| Ames mutagenesis | - | 0.6791 | 67.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7497 | 74.97% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.7162 | 71.62% |
| skin sensitisation | - | 0.8512 | 85.12% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.7941 | 79.41% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7846 | 78.46% |
| Acute Oral Toxicity (c) | III | 0.7130 | 71.30% |
| Estrogen receptor binding | - | 0.5221 | 52.21% |
| Androgen receptor binding | - | 0.5349 | 53.49% |
| Thyroid receptor binding | - | 0.6661 | 66.61% |
| Glucocorticoid receptor binding | - | 0.5840 | 58.40% |
| Aromatase binding | - | 0.7924 | 79.24% |
| PPAR gamma | - | 0.8220 | 82.20% |
| Honey bee toxicity | - | 0.9461 | 94.61% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5150 | 51.50% |
| Fish aquatic toxicity | + | 0.9303 | 93.03% |
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 | 97.43% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.79% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.10% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.66% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.26% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.17% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.20% | 98.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.59% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.05% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.77% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.86% | 90.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.05% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.37% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162819116 |
| LOTUS | LTS0160867 |
| wikiData | Q104167006 |