N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
| Internal ID | 2fa19d7a-9293-4c48-885a-3552fe4563ad |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid amides |
| IUPAC Name | N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H21NO6/c1-25-17-7-3-12(9-18(17)26-2)4-8-19(24)20-11-16(23)13-5-6-14(21)15(22)10-13/h3-10,16,21-23H,11H2,1-2H3,(H,20,24) |
| InChI Key | APFQWDNGFUWSGP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H21NO6 |
| Molecular Weight | 359.40 g/mol |
| Exact Mass | 359.13688739 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.98 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/n-2-34-dihydroxyphenyl-2-hydroxyethyl-3-34-dimethoxyphenylprop-2-enamide.jpg "2D Structure of N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9623 | 96.23% |
| Caco-2 | - | 0.7554 | 75.54% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7977 | 79.77% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.9400 | 94.00% |
| OATP1B3 inhibitior | + | 0.9535 | 95.35% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7188 | 71.88% |
| P-glycoprotein inhibitior | - | 0.7947 | 79.47% |
| P-glycoprotein substrate | - | 0.6164 | 61.64% |
| CYP3A4 substrate | - | 0.5170 | 51.70% |
| CYP2C9 substrate | - | 0.7948 | 79.48% |
| CYP2D6 substrate | - | 0.8167 | 81.67% |
| CYP3A4 inhibition | + | 0.5500 | 55.00% |
| CYP2C9 inhibition | - | 0.8310 | 83.10% |
| CYP2C19 inhibition | - | 0.6773 | 67.73% |
| CYP2D6 inhibition | - | 0.8525 | 85.25% |
| CYP1A2 inhibition | - | 0.5216 | 52.16% |
| CYP2C8 inhibition | + | 0.5511 | 55.11% |
| CYP inhibitory promiscuity | - | 0.7682 | 76.82% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7843 | 78.43% |
| Carcinogenicity (trinary) | Non-required | 0.7229 | 72.29% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9604 | 96.04% |
| Skin irritation | - | 0.8074 | 80.74% |
| Skin corrosion | - | 0.9604 | 96.04% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7872 | 78.72% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.7977 | 79.77% |
| skin sensitisation | - | 0.8870 | 88.70% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8967 | 89.67% |
| Acute Oral Toxicity (c) | III | 0.6813 | 68.13% |
| Estrogen receptor binding | + | 0.6300 | 63.00% |
| Androgen receptor binding | + | 0.5709 | 57.09% |
| Thyroid receptor binding | + | 0.7125 | 71.25% |
| Glucocorticoid receptor binding | + | 0.6833 | 68.33% |
| Aromatase binding | + | 0.6530 | 65.30% |
| PPAR gamma | + | 0.5610 | 56.10% |
| Honey bee toxicity | - | 0.8336 | 83.36% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.6711 | 67.11% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.85% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.02% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.96% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.62% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.55% | 90.00% |
| CHEMBL210 | P07550 | Beta-2 adrenergic receptor | 92.62% | 96.90% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.52% | 90.20% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.28% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.63% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.36% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.84% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.57% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.66% | 94.45% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 84.99% | 83.65% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.59% | 89.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.27% | 89.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.80% | 82.50% |
| CHEMBL3194 | P02766 | Transthyretin | 83.69% | 90.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.17% | 89.50% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 82.97% | 89.33% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.13% | 83.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.03% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.87% | 94.73% |
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 | 162974283 |
| LOTUS | LTS0269768 |
| wikiData | Q104888382 |