[2-Methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] formate
| Internal ID | d0b5ea79-093e-4f71-aacb-940ff955471b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters > Enol esters |
| IUPAC Name | [2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] formate |
| SMILES (Canonical) | CC1=C(C(CCC1)(C)C)CCC(=COC=O)C |
| SMILES (Isomeric) | CC1=C(C(CCC1)(C)C)CCC(=COC=O)C |
| InChI | InChI=1S/C15H24O2/c1-12(10-17-11-16)7-8-14-13(2)6-5-9-15(14,3)4/h10-11H,5-9H2,1-4H3 |
| InChI Key | MJURCEOLOMHLAX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24O2 |
| Molecular Weight | 236.35 g/mol |
| Exact Mass | 236.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.37 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [2-Methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] formate](https://plantaedb.com/storage/docs/compounds/2023/11/2-methyl-4-266-trimethylcyclohexen-1-ylbut-1-enyl-formate.jpg "2D Structure of [2-Methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] formate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.8702 | 87.02% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6281 | 62.81% |
| OATP2B1 inhibitior | - | 0.8519 | 85.19% |
| OATP1B1 inhibitior | + | 0.8190 | 81.90% |
| OATP1B3 inhibitior | - | 0.4778 | 47.78% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.5965 | 59.65% |
| P-glycoprotein inhibitior | - | 0.9374 | 93.74% |
| P-glycoprotein substrate | - | 0.8828 | 88.28% |
| CYP3A4 substrate | + | 0.5566 | 55.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8402 | 84.02% |
| CYP3A4 inhibition | - | 0.9055 | 90.55% |
| CYP2C9 inhibition | - | 0.8580 | 85.80% |
| CYP2C19 inhibition | - | 0.7501 | 75.01% |
| CYP2D6 inhibition | - | 0.9385 | 93.85% |
| CYP1A2 inhibition | - | 0.8444 | 84.44% |
| CYP2C8 inhibition | - | 0.7481 | 74.81% |
| CYP inhibitory promiscuity | - | 0.6492 | 64.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6728 | 67.28% |
| Carcinogenicity (trinary) | Non-required | 0.5089 | 50.89% |
| Eye corrosion | - | 0.9423 | 94.23% |
| Eye irritation | + | 0.5813 | 58.13% |
| Skin irritation | + | 0.6525 | 65.25% |
| Skin corrosion | - | 0.9964 | 99.64% |
| Ames mutagenesis | - | 0.7078 | 70.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6740 | 67.40% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5554 | 55.54% |
| skin sensitisation | + | 0.8170 | 81.70% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6684 | 66.84% |
| Acute Oral Toxicity (c) | III | 0.6729 | 67.29% |
| Estrogen receptor binding | - | 0.7845 | 78.45% |
| Androgen receptor binding | - | 0.5922 | 59.22% |
| Thyroid receptor binding | - | 0.6275 | 62.75% |
| Glucocorticoid receptor binding | - | 0.6584 | 65.84% |
| Aromatase binding | - | 0.5908 | 59.08% |
| PPAR gamma | - | 0.6168 | 61.68% |
| Honey bee toxicity | - | 0.8364 | 83.64% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.88% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.81% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.12% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.95% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.36% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.27% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.33% | 97.25% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.94% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.55% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 439699 |
| LOTUS | LTS0182160 |
| wikiData | Q105165673 |