diethyl (3R)-3-hydroxy-3-methylhexanedioate
| Internal ID | ae20ccd5-edfa-45e7-bfe9-1377ee2061b3 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | diethyl (3R)-3-hydroxy-3-methylhexanedioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H20O5/c1-4-15-9(12)6-7-11(3,14)8-10(13)16-5-2/h14H,4-8H2,1-3H3/t11-/m1/s1 |
| InChI Key | ADQUSAFHIJSEGU-LLVKDONJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H20O5 |
| Molecular Weight | 232.27 g/mol |
| Exact Mass | 232.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.03 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9715 | 97.15% |
| Caco-2 | + | 0.9193 | 91.93% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8403 | 84.03% |
| OATP2B1 inhibitior | - | 0.8426 | 84.26% |
| OATP1B1 inhibitior | + | 0.9239 | 92.39% |
| OATP1B3 inhibitior | + | 0.9519 | 95.19% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7206 | 72.06% |
| P-glycoprotein inhibitior | - | 0.9363 | 93.63% |
| P-glycoprotein substrate | - | 0.9799 | 97.99% |
| CYP3A4 substrate | - | 0.5306 | 53.06% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.8698 | 86.98% |
| CYP3A4 inhibition | - | 0.8508 | 85.08% |
| CYP2C9 inhibition | - | 0.8672 | 86.72% |
| CYP2C19 inhibition | - | 0.8912 | 89.12% |
| CYP2D6 inhibition | - | 0.9409 | 94.09% |
| CYP1A2 inhibition | - | 0.8749 | 87.49% |
| CYP2C8 inhibition | - | 0.9165 | 91.65% |
| CYP inhibitory promiscuity | - | 0.9621 | 96.21% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.6254 | 62.54% |
| Eye corrosion | - | 0.8010 | 80.10% |
| Eye irritation | + | 0.7779 | 77.79% |
| Skin irritation | - | 0.8583 | 85.83% |
| Skin corrosion | - | 0.9725 | 97.25% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6243 | 62.43% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6974 | 69.74% |
| skin sensitisation | - | 0.9327 | 93.27% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.8556 | 85.56% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.4638 | 46.38% |
| Acute Oral Toxicity (c) | III | 0.5162 | 51.62% |
| Estrogen receptor binding | - | 0.8224 | 82.24% |
| Androgen receptor binding | - | 0.9286 | 92.86% |
| Thyroid receptor binding | - | 0.6937 | 69.37% |
| Glucocorticoid receptor binding | - | 0.8128 | 81.28% |
| Aromatase binding | - | 0.8085 | 80.85% |
| PPAR gamma | - | 0.7950 | 79.50% |
| Honey bee toxicity | - | 0.9242 | 92.42% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9050 | 90.50% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.70% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.46% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.03% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.01% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.33% | 89.63% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 84.92% | 92.68% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.34% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.58% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.07% | 97.21% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.86% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.43% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162908793 |
| LOTUS | LTS0187969 |
| wikiData | Q104246668 |