(4-Ethenylphenyl) 2-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-amino-4-hydroxybenzoate
| Internal ID | 1f839301-a9b5-4329-b3dd-7726781dc9e8 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | (4-ethenylphenyl) 2-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-amino-4-hydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H22N2O6S/c1-4-13-5-7-14(8-6-13)29-20(26)15-9-10-17(25)18(22)19(15)30-11-16(21(27)28-3)23-12(2)24/h4-10,16,25H,1,11,22H2,2-3H3,(H,23,24) |
| InChI Key | DIBMSUDUIWTZJY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H22N2O6S |
| Molecular Weight | 430.50 g/mol |
| Exact Mass | 430.11985760 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.61 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5447 | 54.47% |
| Caco-2 | - | 0.7248 | 72.48% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6401 | 64.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9160 | 91.60% |
| OATP1B3 inhibitior | + | 0.9414 | 94.14% |
| MATE1 inhibitior | - | 0.7672 | 76.72% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9336 | 93.36% |
| P-glycoprotein inhibitior | + | 0.6437 | 64.37% |
| P-glycoprotein substrate | - | 0.5310 | 53.10% |
| CYP3A4 substrate | + | 0.6161 | 61.61% |
| CYP2C9 substrate | - | 0.6092 | 60.92% |
| CYP2D6 substrate | - | 0.7957 | 79.57% |
| CYP3A4 inhibition | + | 0.7195 | 71.95% |
| CYP2C9 inhibition | - | 0.5236 | 52.36% |
| CYP2C19 inhibition | - | 0.5624 | 56.24% |
| CYP2D6 inhibition | - | 0.8848 | 88.48% |
| CYP1A2 inhibition | - | 0.5879 | 58.79% |
| CYP2C8 inhibition | + | 0.4930 | 49.30% |
| CYP inhibitory promiscuity | - | 0.5286 | 52.86% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5333 | 53.33% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9682 | 96.82% |
| Skin irritation | - | 0.8235 | 82.35% |
| Skin corrosion | - | 0.9315 | 93.15% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4454 | 44.54% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5159 | 51.59% |
| skin sensitisation | - | 0.8906 | 89.06% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6641 | 66.41% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5482 | 54.82% |
| Acute Oral Toxicity (c) | III | 0.6713 | 67.13% |
| Estrogen receptor binding | + | 0.8334 | 83.34% |
| Androgen receptor binding | + | 0.8806 | 88.06% |
| Thyroid receptor binding | + | 0.5600 | 56.00% |
| Glucocorticoid receptor binding | + | 0.7494 | 74.94% |
| Aromatase binding | - | 0.5996 | 59.96% |
| PPAR gamma | + | 0.7714 | 77.14% |
| Honey bee toxicity | - | 0.6260 | 62.60% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
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 | 98.55% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.64% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.40% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.32% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.74% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.34% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 89.77% | 89.76% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.66% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.95% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.41% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.15% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.20% | 90.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.67% | 97.28% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.15% | 91.19% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 82.65% | 89.49% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.46% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.07% | 90.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.04% | 97.21% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.04% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162815242 |
| LOTUS | LTS0215438 |
| wikiData | Q103818406 |