N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-methoxyphenyl)prop-2-enamide
| Internal ID | 0177b542-1945-4fb2-8946-47e9f1d100b8 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid amides |
| IUPAC Name | N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-methoxyphenyl)prop-2-enamide |
| SMILES (Canonical) | COC1=CC=C(C=C1)C=CC(=O)NCC(C2=CC(=C(C=C2)O)O)O |
| SMILES (Isomeric) | COC1=CC=C(C=C1)C=CC(=O)NCC(C2=CC(=C(C=C2)O)O)O |
| InChI | InChI=1S/C18H19NO5/c1-24-14-6-2-12(3-7-14)4-9-18(23)19-11-17(22)13-5-8-15(20)16(21)10-13/h2-10,17,20-22H,11H2,1H3,(H,19,23) |
| InChI Key | VJDCYHYOAFQLID-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H19NO5 |
| Molecular Weight | 329.30 g/mol |
| Exact Mass | 329.12632271 g/mol |
| Topological Polar Surface Area (TPSA) | 99.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.97 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-methoxyphenyl)prop-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-2-34-dihydroxyphenyl-2-hydroxyethyl-3-4-methoxyphenylprop-2-enamide.jpg "2D Structure of N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-methoxyphenyl)prop-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9638 | 96.38% |
| Caco-2 | - | 0.7014 | 70.14% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7719 | 77.19% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.9373 | 93.73% |
| OATP1B3 inhibitior | + | 0.9563 | 95.63% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6261 | 62.61% |
| P-glycoprotein inhibitior | - | 0.9098 | 90.98% |
| P-glycoprotein substrate | - | 0.7781 | 77.81% |
| CYP3A4 substrate | - | 0.5358 | 53.58% |
| CYP2C9 substrate | - | 0.7948 | 79.48% |
| CYP2D6 substrate | - | 0.8167 | 81.67% |
| CYP3A4 inhibition | + | 0.5816 | 58.16% |
| CYP2C9 inhibition | - | 0.7446 | 74.46% |
| CYP2C19 inhibition | - | 0.6868 | 68.68% |
| CYP2D6 inhibition | - | 0.8669 | 86.69% |
| CYP1A2 inhibition | - | 0.5644 | 56.44% |
| CYP2C8 inhibition | - | 0.6579 | 65.79% |
| CYP inhibitory promiscuity | - | 0.7494 | 74.94% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7843 | 78.43% |
| Carcinogenicity (trinary) | Non-required | 0.7165 | 71.65% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9359 | 93.59% |
| Skin irritation | - | 0.8034 | 80.34% |
| Skin corrosion | - | 0.9623 | 96.23% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7340 | 73.40% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.8250 | 82.50% |
| skin sensitisation | - | 0.8760 | 87.60% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8764 | 87.64% |
| Acute Oral Toxicity (c) | III | 0.6951 | 69.51% |
| Estrogen receptor binding | + | 0.5901 | 59.01% |
| Androgen receptor binding | + | 0.6923 | 69.23% |
| Thyroid receptor binding | + | 0.5179 | 51.79% |
| Glucocorticoid receptor binding | + | 0.7437 | 74.37% |
| Aromatase binding | + | 0.6291 | 62.91% |
| PPAR gamma | - | 0.4879 | 48.79% |
| Honey bee toxicity | - | 0.8693 | 86.93% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.3815 | 38.15% |
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 | 99.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.83% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 96.77% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.79% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.03% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.87% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.64% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.96% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.48% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.52% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.01% | 98.75% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 85.96% | 89.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.94% | 90.17% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.07% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.53% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.73% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.64% | 91.07% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 82.35% | 96.12% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.23% | 90.71% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.07% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162846296 |
| LOTUS | LTS0164654 |
| wikiData | Q104888807 |