Dimethyl 2-(4-hydroxyphenyl)-3-isobutylmaleate
| Internal ID | 698a3199-0c30-4383-b9ef-14a8e240989d |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters |
| IUPAC Name | dimethyl (Z)-2-(4-hydroxyphenyl)-3-(2-methylpropyl)but-2-enedioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H20O5/c1-10(2)9-13(15(18)20-3)14(16(19)21-4)11-5-7-12(17)8-6-11/h5-8,10,17H,9H2,1-4H3/b14-13- |
| InChI Key | ADNALORXBBMMON-YPKPFQOOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H20O5 |
| Molecular Weight | 292.33 g/mol |
| Exact Mass | 292.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.54 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| SCHEMBL1478255 |
| dimethyl 2-(4-hydroxyphenyl)-3-isobutylmaleate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | + | 0.8701 | 87.01% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8525 | 85.25% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8885 | 88.85% |
| OATP1B3 inhibitior | + | 0.9027 | 90.27% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6153 | 61.53% |
| P-glycoprotein inhibitior | - | 0.8946 | 89.46% |
| P-glycoprotein substrate | - | 0.7141 | 71.41% |
| CYP3A4 substrate | - | 0.5741 | 57.41% |
| CYP2C9 substrate | + | 0.8105 | 81.05% |
| CYP2D6 substrate | - | 0.8638 | 86.38% |
| CYP3A4 inhibition | - | 0.7876 | 78.76% |
| CYP2C9 inhibition | - | 0.6168 | 61.68% |
| CYP2C19 inhibition | - | 0.7130 | 71.30% |
| CYP2D6 inhibition | - | 0.8919 | 89.19% |
| CYP1A2 inhibition | - | 0.8149 | 81.49% |
| CYP2C8 inhibition | - | 0.6315 | 63.15% |
| CYP inhibitory promiscuity | - | 0.8112 | 81.12% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 0.5228 | 52.28% |
| Carcinogenicity (trinary) | Non-required | 0.5680 | 56.80% |
| Eye corrosion | - | 0.9765 | 97.65% |
| Eye irritation | + | 0.5656 | 56.56% |
| Skin irritation | - | 0.8251 | 82.51% |
| Skin corrosion | - | 0.9837 | 98.37% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5213 | 52.13% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5034 | 50.34% |
| skin sensitisation | - | 0.5709 | 57.09% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4792 | 47.92% |
| Acute Oral Toxicity (c) | III | 0.6978 | 69.78% |
| Estrogen receptor binding | + | 0.7345 | 73.45% |
| Androgen receptor binding | + | 0.7373 | 73.73% |
| Thyroid receptor binding | - | 0.5624 | 56.24% |
| Glucocorticoid receptor binding | - | 0.6683 | 66.83% |
| Aromatase binding | - | 0.6005 | 60.05% |
| PPAR gamma | - | 0.6138 | 61.38% |
| Honey bee toxicity | - | 0.9286 | 92.86% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9911 | 99.11% |
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 | 92.81% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.35% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.92% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.81% | 90.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.62% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.39% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.33% | 97.21% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.16% | 90.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.06% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.95% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.05% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25067898 |
| LOTUS | LTS0223880 |
| wikiData | Q77493685 |