N-((E)-2-(4-hydroxyphenyl)ethenyl)-3-methylbutanamide
| Internal ID | 8ff35f5d-48d6-4329-a7c2-46e2f0d43bd7 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Styrenes |
| IUPAC Name | N-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-methylbutanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H17NO2/c1-10(2)9-13(16)14-8-7-11-3-5-12(15)6-4-11/h3-8,10,15H,9H2,1-2H3,(H,14,16)/b8-7+ |
| InChI Key | HPFHYVCJRAWMEL-BQYQJAHWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H17NO2 |
| Molecular Weight | 219.28 g/mol |
| Exact Mass | 219.125928785 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| N-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-methylbutanamide |
| CHEMBL1811992 |
| Q27138083 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9124 | 91.24% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7061 | 70.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8497 | 84.97% |
| OATP1B3 inhibitior | + | 0.9524 | 95.24% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8774 | 87.74% |
| P-glycoprotein inhibitior | - | 0.9656 | 96.56% |
| P-glycoprotein substrate | - | 0.8538 | 85.38% |
| CYP3A4 substrate | - | 0.6030 | 60.30% |
| CYP2C9 substrate | + | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8229 | 82.29% |
| CYP3A4 inhibition | - | 0.5798 | 57.98% |
| CYP2C9 inhibition | - | 0.6145 | 61.45% |
| CYP2C19 inhibition | - | 0.6700 | 67.00% |
| CYP2D6 inhibition | - | 0.8615 | 86.15% |
| CYP1A2 inhibition | - | 0.6533 | 65.33% |
| CYP2C8 inhibition | - | 0.8670 | 86.70% |
| CYP inhibitory promiscuity | - | 0.6741 | 67.41% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6897 | 68.97% |
| Carcinogenicity (trinary) | Non-required | 0.5956 | 59.56% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.8364 | 83.64% |
| Skin irritation | - | 0.7443 | 74.43% |
| Skin corrosion | - | 0.9234 | 92.34% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6533 | 65.33% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5700 | 57.00% |
| skin sensitisation | - | 0.7602 | 76.02% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5517 | 55.17% |
| Acute Oral Toxicity (c) | III | 0.7263 | 72.63% |
| Estrogen receptor binding | - | 0.8049 | 80.49% |
| Androgen receptor binding | + | 0.7291 | 72.91% |
| Thyroid receptor binding | - | 0.6402 | 64.02% |
| Glucocorticoid receptor binding | - | 0.6025 | 60.25% |
| Aromatase binding | + | 0.6388 | 63.88% |
| PPAR gamma | - | 0.6542 | 65.42% |
| Honey bee toxicity | - | 0.9555 | 95.55% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.4028 | 40.28% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.18% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.87% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.97% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.29% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.75% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.70% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.41% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.15% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.68% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.95% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.94% | 93.10% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.64% | 83.10% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 80.96% | 91.23% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.28% | 90.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 53360342 |
| LOTUS | LTS0021445 |
| wikiData | Q27138083 |