Methyl 2-methyl-4-(1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl)butanoate
| Internal ID | ed414362-6d99-49c2-bbc9-ff9b71bd8284 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | methyl 2-methyl-4-(1,5,6-trihydroxy-4-methyl-2-oxocyclohex-3-en-1-yl)butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H20O6/c1-7(12(17)19-3)4-5-13(18)9(14)6-8(2)10(15)11(13)16/h6-7,10-11,15-16,18H,4-5H2,1-3H3 |
| InChI Key | YYHLRTDGNHDAMG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H20O6 |
| Molecular Weight | 272.29 g/mol |
| Exact Mass | 272.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -0.44 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8350 | 83.50% |
| Caco-2 | - | 0.6590 | 65.90% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7430 | 74.30% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.9310 | 93.10% |
| OATP1B3 inhibitior | + | 0.8805 | 88.05% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7021 | 70.21% |
| BSEP inhibitior | - | 0.8976 | 89.76% |
| P-glycoprotein inhibitior | - | 0.9523 | 95.23% |
| P-glycoprotein substrate | - | 0.6656 | 66.56% |
| CYP3A4 substrate | + | 0.5712 | 57.12% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.9011 | 90.11% |
| CYP3A4 inhibition | - | 0.8839 | 88.39% |
| CYP2C9 inhibition | - | 0.7894 | 78.94% |
| CYP2C19 inhibition | - | 0.7918 | 79.18% |
| CYP2D6 inhibition | - | 0.9184 | 91.84% |
| CYP1A2 inhibition | - | 0.8940 | 89.40% |
| CYP2C8 inhibition | - | 0.9405 | 94.05% |
| CYP inhibitory promiscuity | - | 0.9657 | 96.57% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.6986 | 69.86% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9572 | 95.72% |
| Skin irritation | - | 0.5813 | 58.13% |
| Skin corrosion | - | 0.9368 | 93.68% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5869 | 58.69% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6579 | 65.79% |
| skin sensitisation | - | 0.7365 | 73.65% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5697 | 56.97% |
| Acute Oral Toxicity (c) | III | 0.5002 | 50.02% |
| Estrogen receptor binding | + | 0.6705 | 67.05% |
| Androgen receptor binding | + | 0.5782 | 57.82% |
| Thyroid receptor binding | - | 0.5246 | 52.46% |
| Glucocorticoid receptor binding | + | 0.6130 | 61.30% |
| Aromatase binding | - | 0.7782 | 77.82% |
| PPAR gamma | - | 0.8181 | 81.81% |
| Honey bee toxicity | - | 0.8781 | 87.81% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.8973 | 89.73% |
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 | 95.35% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.08% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.45% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.60% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.83% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.94% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.48% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.10% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.86% | 90.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.38% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.01% | 94.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.84% | 96.90% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.80% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163058789 |
| LOTUS | LTS0273365 |
| wikiData | Q105368637 |