Dimethyl 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]butanedioate
| Internal ID | dfb53255-5137-4fac-a9eb-322d043015e6 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | dimethyl 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]butanedioate |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C=CC(=O)OC(CC(=O)OC)C(=O)OC)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C=CC(=O)OC(CC(=O)OC)C(=O)OC)O |
| InChI | InChI=1S/C16H18O8/c1-21-12-8-10(4-6-11(12)17)5-7-14(18)24-13(16(20)23-3)9-15(19)22-2/h4-8,13,17H,9H2,1-3H3 |
| InChI Key | BNOTVQGTWXPTHW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H18O8 |
| Molecular Weight | 338.31 g/mol |
| Exact Mass | 338.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.06 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of Dimethyl 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]butanedioate](https://plantaedb.com/storage/docs/compounds/2023/11/dimethyl-2-3-4-hydroxy-3-methoxyphenylprop-2-enoyloxybutanedioate.jpg "2D Structure of Dimethyl 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]butanedioate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9842 | 98.42% |
| Caco-2 | + | 0.7325 | 73.25% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7893 | 78.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9249 | 92.49% |
| OATP1B3 inhibitior | + | 0.9005 | 90.05% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6547 | 65.47% |
| P-glycoprotein inhibitior | - | 0.6623 | 66.23% |
| P-glycoprotein substrate | - | 0.7770 | 77.70% |
| CYP3A4 substrate | + | 0.5175 | 51.75% |
| CYP2C9 substrate | + | 0.6019 | 60.19% |
| CYP2D6 substrate | - | 0.8209 | 82.09% |
| CYP3A4 inhibition | - | 0.8282 | 82.82% |
| CYP2C9 inhibition | - | 0.9517 | 95.17% |
| CYP2C19 inhibition | - | 0.8164 | 81.64% |
| CYP2D6 inhibition | - | 0.8544 | 85.44% |
| CYP1A2 inhibition | - | 0.8801 | 88.01% |
| CYP2C8 inhibition | + | 0.6802 | 68.02% |
| CYP inhibitory promiscuity | - | 0.9067 | 90.67% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7540 | 75.40% |
| Carcinogenicity (trinary) | Non-required | 0.7159 | 71.59% |
| Eye corrosion | - | 0.9568 | 95.68% |
| Eye irritation | - | 0.8719 | 87.19% |
| Skin irritation | - | 0.7579 | 75.79% |
| Skin corrosion | - | 0.9756 | 97.56% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5954 | 59.54% |
| Micronuclear | - | 0.6108 | 61.08% |
| Hepatotoxicity | - | 0.7698 | 76.98% |
| skin sensitisation | - | 0.7510 | 75.10% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7667 | 76.67% |
| Acute Oral Toxicity (c) | III | 0.5364 | 53.64% |
| Estrogen receptor binding | + | 0.7782 | 77.82% |
| Androgen receptor binding | + | 0.7974 | 79.74% |
| Thyroid receptor binding | - | 0.6449 | 64.49% |
| Glucocorticoid receptor binding | + | 0.6121 | 61.21% |
| Aromatase binding | - | 0.7310 | 73.10% |
| PPAR gamma | - | 0.7015 | 70.15% |
| Honey bee toxicity | - | 0.8564 | 85.64% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9724 | 97.24% |
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 | 99.01% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.33% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.67% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.04% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.17% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.36% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.81% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.34% | 94.45% |
| CHEMBL3194 | P02766 | Transthyretin | 86.35% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.26% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.26% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.78% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.63% | 99.15% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.47% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162911065 |
| LOTUS | LTS0097955 |
| wikiData | Q104938948 |