(Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enamide
| Internal ID | 93b1cfb0-e6b7-432a-a6c9-efbd98c83163 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | (Z)-3-(4-hydroxyphenyl)-2-methoxyprop-2-enamide |
| SMILES (Canonical) | COC(=CC1=CC=C(C=C1)O)C(=O)N |
| SMILES (Isomeric) | CO/C(=C\C1=CC=C(C=C1)O)/C(=O)N |
| InChI | InChI=1S/C10H11NO3/c1-14-9(10(11)13)6-7-2-4-8(12)5-3-7/h2-6,12H,1H3,(H2,11,13)/b9-6- |
| InChI Key | KAZLQSZKTSZECB-TWGQIWQCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H11NO3 |
| Molecular Weight | 193.20 g/mol |
| Exact Mass | 193.07389321 g/mol |
| Topological Polar Surface Area (TPSA) | 72.60 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.86 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.7340 | 73.40% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6833 | 68.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9426 | 94.26% |
| OATP1B3 inhibitior | + | 0.9582 | 95.82% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7585 | 75.85% |
| P-glycoprotein inhibitior | - | 0.9832 | 98.32% |
| P-glycoprotein substrate | - | 0.9173 | 91.73% |
| CYP3A4 substrate | - | 0.6223 | 62.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8474 | 84.74% |
| CYP3A4 inhibition | - | 0.7859 | 78.59% |
| CYP2C9 inhibition | - | 0.9157 | 91.57% |
| CYP2C19 inhibition | - | 0.9333 | 93.33% |
| CYP2D6 inhibition | - | 0.9631 | 96.31% |
| CYP1A2 inhibition | - | 0.6993 | 69.93% |
| CYP2C8 inhibition | - | 0.7508 | 75.08% |
| CYP inhibitory promiscuity | - | 0.8786 | 87.86% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6883 | 68.83% |
| Carcinogenicity (trinary) | Non-required | 0.4900 | 49.00% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | + | 0.9586 | 95.86% |
| Skin irritation | - | 0.8080 | 80.80% |
| Skin corrosion | - | 0.9804 | 98.04% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7161 | 71.61% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5680 | 56.80% |
| skin sensitisation | - | 0.8965 | 89.65% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.6323 | 63.23% |
| Acute Oral Toxicity (c) | III | 0.6039 | 60.39% |
| Estrogen receptor binding | - | 0.5900 | 59.00% |
| Androgen receptor binding | + | 0.5522 | 55.22% |
| Thyroid receptor binding | - | 0.7586 | 75.86% |
| Glucocorticoid receptor binding | - | 0.7057 | 70.57% |
| Aromatase binding | - | 0.6339 | 63.39% |
| PPAR gamma | - | 0.7063 | 70.63% |
| Honey bee toxicity | - | 0.9120 | 91.20% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | - | 0.6801 | 68.01% |
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 | 96.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.19% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.97% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.33% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.57% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.51% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.46% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.35% | 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 | 46849528 |
| LOTUS | LTS0054825 |
| wikiData | Q105138049 |