[4-methoxy-5-methyl-2-[(2R)-2-(3-methylbutanoyloxymethyl)oxiran-2-yl]phenyl] (E)-2-methylbut-2-enoate
| Internal ID | 3a81b217-de30-4953-86a4-54b799dda4f0 |
| Taxonomy | Benzenoids > Phenol esters |
| IUPAC Name | [4-methoxy-5-methyl-2-[(2R)-2-(3-methylbutanoyloxymethyl)oxiran-2-yl]phenyl] (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1=C(C=C(C(=C1)C)OC)C2(CO2)COC(=O)CC(C)C |
| SMILES (Isomeric) | C/C=C(\C)/C(=O)OC1=C(C=C(C(=C1)C)OC)[C@@]2(CO2)COC(=O)CC(C)C |
| InChI | InChI=1S/C21H28O6/c1-7-14(4)20(23)27-18-9-15(5)17(24-6)10-16(18)21(12-26-21)11-25-19(22)8-13(2)3/h7,9-10,13H,8,11-12H2,1-6H3/b14-7+/t21-/m0/s1 |
| InChI Key | IIHKVYHERFPDQO-MYHKYFONSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O6 |
| Molecular Weight | 376.40 g/mol |
| Exact Mass | 376.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 74.40 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.69 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [4-methoxy-5-methyl-2-[(2R)-2-(3-methylbutanoyloxymethyl)oxiran-2-yl]phenyl] (E)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/fd14dac0-8582-11ee-b5d2-3d83c598fb47.jpg "2D Structure of [4-methoxy-5-methyl-2-[(2R)-2-(3-methylbutanoyloxymethyl)oxiran-2-yl]phenyl] (E)-2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9804 | 98.04% |
| Caco-2 | + | 0.7837 | 78.37% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8561 | 85.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8902 | 89.02% |
| OATP1B3 inhibitior | + | 0.9450 | 94.50% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9030 | 90.30% |
| P-glycoprotein inhibitior | + | 0.6593 | 65.93% |
| P-glycoprotein substrate | - | 0.5478 | 54.78% |
| CYP3A4 substrate | + | 0.5847 | 58.47% |
| CYP2C9 substrate | - | 0.5924 | 59.24% |
| CYP2D6 substrate | - | 0.8786 | 87.86% |
| CYP3A4 inhibition | - | 0.6956 | 69.56% |
| CYP2C9 inhibition | - | 0.6425 | 64.25% |
| CYP2C19 inhibition | + | 0.6779 | 67.79% |
| CYP2D6 inhibition | - | 0.9100 | 91.00% |
| CYP1A2 inhibition | - | 0.6219 | 62.19% |
| CYP2C8 inhibition | - | 0.6525 | 65.25% |
| CYP inhibitory promiscuity | - | 0.5590 | 55.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8271 | 82.71% |
| Carcinogenicity (trinary) | Non-required | 0.4770 | 47.70% |
| Eye corrosion | - | 0.9761 | 97.61% |
| Eye irritation | - | 0.7320 | 73.20% |
| Skin irritation | - | 0.8464 | 84.64% |
| Skin corrosion | - | 0.9661 | 96.61% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7291 | 72.91% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5909 | 59.09% |
| skin sensitisation | - | 0.5419 | 54.19% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5895 | 58.95% |
| Acute Oral Toxicity (c) | III | 0.5371 | 53.71% |
| Estrogen receptor binding | + | 0.6943 | 69.43% |
| Androgen receptor binding | + | 0.5706 | 57.06% |
| Thyroid receptor binding | + | 0.5345 | 53.45% |
| Glucocorticoid receptor binding | + | 0.7205 | 72.05% |
| Aromatase binding | + | 0.6268 | 62.68% |
| PPAR gamma | + | 0.5813 | 58.13% |
| Honey bee toxicity | - | 0.7894 | 78.94% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9902 | 99.02% |
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 | 97.27% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.12% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.56% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.84% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.03% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.07% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.93% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.95% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.48% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.23% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.13% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.97% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.36% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 83.24% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.94% | 90.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.02% | 89.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.70% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.09% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.10% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163186410 |
| LOTUS | LTS0208610 |
| wikiData | Q105113483 |