(4-Acetyloxy-2-methyl-5-propan-2-ylphenyl) acetate
| Internal ID | aec0d45a-79b4-4a30-b4bc-920dc0cb55f2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | (4-acetyloxy-2-methyl-5-propan-2-ylphenyl) acetate |
| SMILES (Canonical) | CC1=CC(=C(C=C1OC(=O)C)C(C)C)OC(=O)C |
| SMILES (Isomeric) | CC1=CC(=C(C=C1OC(=O)C)C(C)C)OC(=O)C |
| InChI | InChI=1S/C14H18O4/c1-8(2)12-7-13(17-10(4)15)9(3)6-14(12)18-11(5)16/h6-8H,1-5H3 |
| InChI Key | MINLIAGKAUYZPA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H18O4 |
| Molecular Weight | 250.29 g/mol |
| Exact Mass | 250.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.8989 | 89.89% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.9159 | 91.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9733 | 97.33% |
| OATP1B3 inhibitior | + | 0.9615 | 96.15% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.5694 | 56.94% |
| P-glycoprotein inhibitior | - | 0.8726 | 87.26% |
| P-glycoprotein substrate | - | 0.9306 | 93.06% |
| CYP3A4 substrate | - | 0.6298 | 62.98% |
| CYP2C9 substrate | - | 0.6120 | 61.20% |
| CYP2D6 substrate | - | 0.8621 | 86.21% |
| CYP3A4 inhibition | - | 0.9141 | 91.41% |
| CYP2C9 inhibition | - | 0.7347 | 73.47% |
| CYP2C19 inhibition | - | 0.7742 | 77.42% |
| CYP2D6 inhibition | - | 0.9429 | 94.29% |
| CYP1A2 inhibition | + | 0.7061 | 70.61% |
| CYP2C8 inhibition | - | 0.9522 | 95.22% |
| CYP inhibitory promiscuity | - | 0.8127 | 81.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6465 | 64.65% |
| Carcinogenicity (trinary) | Non-required | 0.6799 | 67.99% |
| Eye corrosion | - | 0.6553 | 65.53% |
| Eye irritation | + | 0.8064 | 80.64% |
| Skin irritation | - | 0.8098 | 80.98% |
| Skin corrosion | - | 0.9422 | 94.22% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4066 | 40.66% |
| Micronuclear | - | 0.6352 | 63.52% |
| Hepatotoxicity | + | 0.7909 | 79.09% |
| skin sensitisation | - | 0.8601 | 86.01% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5175 | 51.75% |
| Acute Oral Toxicity (c) | III | 0.6571 | 65.71% |
| Estrogen receptor binding | - | 0.7411 | 74.11% |
| Androgen receptor binding | - | 0.7976 | 79.76% |
| Thyroid receptor binding | - | 0.6700 | 67.00% |
| Glucocorticoid receptor binding | - | 0.6983 | 69.83% |
| Aromatase binding | - | 0.7700 | 77.00% |
| PPAR gamma | - | 0.7818 | 78.18% |
| Honey bee toxicity | - | 0.7412 | 74.12% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9915 | 99.15% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 92.76% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.73% | 97.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.27% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.42% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.75% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.39% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.29% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.40% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.24% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.39% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.30% | 99.15% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71661261 |
| LOTUS | LTS0107181 |
| wikiData | Q105165107 |