2-[4-Methyl-2-oxo-3-(3-oxobutyl)cyclohexyl]propan-2-yl formate
| Internal ID | fed3e1a2-a790-4d73-bda3-b4e28f9596a6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids |
| IUPAC Name | 2-[4-methyl-2-oxo-3-(3-oxobutyl)cyclohexyl]propan-2-yl formate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O4/c1-10-5-8-13(15(3,4)19-9-16)14(18)12(10)7-6-11(2)17/h9-10,12-13H,5-8H2,1-4H3 |
| InChI Key | PNZFYVRTDIWKNE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O4 |
| Molecular Weight | 268.35 g/mol |
| Exact Mass | 268.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.54 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-[4-Methyl-2-oxo-3-(3-oxobutyl)cyclohexyl]propan-2-yl formate](https://plantaedb.com/storage/docs/compounds/2023/11/2-4-methyl-2-oxo-3-3-oxobutylcyclohexylpropan-2-yl-formate.jpg "2D Structure of 2-[4-Methyl-2-oxo-3-(3-oxobutyl)cyclohexyl]propan-2-yl formate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9841 | 98.41% |
| Caco-2 | + | 0.8276 | 82.76% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8961 | 89.61% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.9104 | 91.04% |
| OATP1B3 inhibitior | + | 0.9463 | 94.63% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8114 | 81.14% |
| P-glycoprotein inhibitior | - | 0.8462 | 84.62% |
| P-glycoprotein substrate | - | 0.8111 | 81.11% |
| CYP3A4 substrate | + | 0.5557 | 55.57% |
| CYP2C9 substrate | - | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8655 | 86.55% |
| CYP3A4 inhibition | - | 0.8274 | 82.74% |
| CYP2C9 inhibition | - | 0.8021 | 80.21% |
| CYP2C19 inhibition | - | 0.8773 | 87.73% |
| CYP2D6 inhibition | - | 0.9488 | 94.88% |
| CYP1A2 inhibition | - | 0.9261 | 92.61% |
| CYP2C8 inhibition | - | 0.8369 | 83.69% |
| CYP inhibitory promiscuity | - | 0.9734 | 97.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7823 | 78.23% |
| Carcinogenicity (trinary) | Non-required | 0.6335 | 63.35% |
| Eye corrosion | - | 0.9154 | 91.54% |
| Eye irritation | - | 0.9181 | 91.81% |
| Skin irritation | - | 0.6863 | 68.63% |
| Skin corrosion | - | 0.9793 | 97.93% |
| Ames mutagenesis | - | 0.7154 | 71.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7333 | 73.33% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.7397 | 73.97% |
| skin sensitisation | - | 0.6783 | 67.83% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.7497 | 74.97% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.5867 | 58.67% |
| Acute Oral Toxicity (c) | III | 0.8046 | 80.46% |
| Estrogen receptor binding | - | 0.6552 | 65.52% |
| Androgen receptor binding | - | 0.6603 | 66.03% |
| Thyroid receptor binding | - | 0.5888 | 58.88% |
| Glucocorticoid receptor binding | + | 0.6376 | 63.76% |
| Aromatase binding | - | 0.7801 | 78.01% |
| PPAR gamma | - | 0.8172 | 81.72% |
| Honey bee toxicity | - | 0.8534 | 85.34% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9891 | 98.91% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.20% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.60% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.91% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.54% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.89% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.71% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.61% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.84% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.40% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73813930 |
| LOTUS | LTS0099063 |
| wikiData | Q105212287 |