(5-Methyl-2-propan-2-ylphenyl) but-2-enoate
| Internal ID | 49acd625-337a-4690-8804-cb927a071a1c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | (5-methyl-2-propan-2-ylphenyl) but-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H18O2/c1-5-6-14(15)16-13-9-11(4)7-8-12(13)10(2)3/h5-10H,1-4H3 |
| InChI Key | FGMNYSJXCIZEOU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H18O2 |
| Molecular Weight | 218.29 g/mol |
| Exact Mass | 218.130679813 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.60 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8759 | 87.59% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.9033 | 90.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9403 | 94.03% |
| OATP1B3 inhibitior | + | 0.9796 | 97.96% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6038 | 60.38% |
| P-glycoprotein inhibitior | - | 0.9596 | 95.96% |
| P-glycoprotein substrate | - | 0.9297 | 92.97% |
| CYP3A4 substrate | - | 0.5854 | 58.54% |
| CYP2C9 substrate | - | 0.5898 | 58.98% |
| CYP2D6 substrate | - | 0.9093 | 90.93% |
| CYP3A4 inhibition | - | 0.9236 | 92.36% |
| CYP2C9 inhibition | - | 0.8825 | 88.25% |
| CYP2C19 inhibition | - | 0.5632 | 56.32% |
| CYP2D6 inhibition | - | 0.9465 | 94.65% |
| CYP1A2 inhibition | + | 0.8260 | 82.60% |
| CYP2C8 inhibition | - | 0.8444 | 84.44% |
| CYP inhibitory promiscuity | + | 0.5173 | 51.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7032 | 70.32% |
| Carcinogenicity (trinary) | Non-required | 0.5938 | 59.38% |
| Eye corrosion | + | 0.5933 | 59.33% |
| Eye irritation | + | 0.7532 | 75.32% |
| Skin irritation | - | 0.6086 | 60.86% |
| Skin corrosion | - | 0.9566 | 95.66% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6936 | 69.36% |
| Micronuclear | - | 0.7752 | 77.52% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | + | 0.6942 | 69.42% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5679 | 56.79% |
| Acute Oral Toxicity (c) | III | 0.8969 | 89.69% |
| Estrogen receptor binding | + | 0.5601 | 56.01% |
| Androgen receptor binding | - | 0.7888 | 78.88% |
| Thyroid receptor binding | - | 0.7066 | 70.66% |
| Glucocorticoid receptor binding | - | 0.5347 | 53.47% |
| Aromatase binding | + | 0.7134 | 71.34% |
| PPAR gamma | - | 0.7357 | 73.57% |
| Honey bee toxicity | - | 0.8192 | 81.92% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5307 | 53.07% |
| Fish aquatic toxicity | + | 0.9901 | 99.01% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.61% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.98% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.11% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.86% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.17% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.91% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.60% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.54% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.48% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.88% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.75% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.44% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.27% | 99.17% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.40% | 97.53% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 140299944 |
| LOTUS | LTS0266166 |
| wikiData | Q104166481 |