N-[2-(3-bromo-4-hydroxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enamide
| Internal ID | 0b66ce31-871b-4be4-8f8c-daff45c3f9ee |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | N-[2-(3-bromo-4-hydroxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H16BrNO4/c1-24-17(11-12-2-5-14(21)6-3-12)18(23)20-9-8-13-4-7-16(22)15(19)10-13/h2-11,21-22H,1H3,(H,20,23) |
| InChI Key | QGTKFQGKWUVHEQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H16BrNO4 |
| Molecular Weight | 390.20 g/mol |
| Exact Mass | 389.02627 g/mol |
| Topological Polar Surface Area (TPSA) | 78.80 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.63 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of N-[2-(3-bromo-4-hydroxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-2-3-bromo-4-hydroxyphenylethenyl-3-4-hydroxyphenyl-2-methoxyprop-2-enamide.jpg "2D Structure of N-[2-(3-bromo-4-hydroxyphenyl)ethenyl]-3-(4-hydroxyphenyl)-2-methoxyprop-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9817 | 98.17% |
| Caco-2 | - | 0.5739 | 57.39% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7540 | 75.40% |
| OATP2B1 inhibitior | - | 0.8544 | 85.44% |
| OATP1B1 inhibitior | + | 0.9105 | 91.05% |
| OATP1B3 inhibitior | + | 0.9490 | 94.90% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5116 | 51.16% |
| P-glycoprotein inhibitior | - | 0.8056 | 80.56% |
| P-glycoprotein substrate | - | 0.8843 | 88.43% |
| CYP3A4 substrate | + | 0.5242 | 52.42% |
| CYP2C9 substrate | - | 0.7984 | 79.84% |
| CYP2D6 substrate | - | 0.8363 | 83.63% |
| CYP3A4 inhibition | + | 0.8474 | 84.74% |
| CYP2C9 inhibition | + | 0.5675 | 56.75% |
| CYP2C19 inhibition | - | 0.6973 | 69.73% |
| CYP2D6 inhibition | - | 0.9004 | 90.04% |
| CYP1A2 inhibition | + | 0.6782 | 67.82% |
| CYP2C8 inhibition | + | 0.6040 | 60.40% |
| CYP inhibitory promiscuity | + | 0.8017 | 80.17% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6255 | 62.55% |
| Carcinogenicity (trinary) | Danger | 0.4163 | 41.63% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.8417 | 84.17% |
| Skin irritation | - | 0.8432 | 84.32% |
| Skin corrosion | - | 0.9751 | 97.51% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7109 | 71.09% |
| Micronuclear | + | 0.7174 | 71.74% |
| Hepatotoxicity | + | 0.5524 | 55.24% |
| skin sensitisation | - | 0.8523 | 85.23% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6001 | 60.01% |
| Acute Oral Toxicity (c) | III | 0.5849 | 58.49% |
| Estrogen receptor binding | + | 0.8756 | 87.56% |
| Androgen receptor binding | + | 0.8545 | 85.45% |
| Thyroid receptor binding | + | 0.6519 | 65.19% |
| Glucocorticoid receptor binding | + | 0.7853 | 78.53% |
| Aromatase binding | + | 0.7998 | 79.98% |
| PPAR gamma | + | 0.6933 | 69.33% |
| Honey bee toxicity | - | 0.8733 | 87.33% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9771 | 97.71% |
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 | 98.53% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.98% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.97% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.55% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.32% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.99% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 87.73% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.85% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.36% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.34% | 94.73% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 84.03% | 98.35% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 82.83% | 98.57% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.57% | 90.93% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.30% | 99.15% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.23% | 89.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.52% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.45% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75220985 |
| LOTUS | LTS0104583 |
| wikiData | Q105220636 |