N-Methyl-trans-2,5-dimethyl-N'-cinnamoylpiperazine
| Internal ID | f567bcb2-07df-4f2d-9694-da21d026974f |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives |
| IUPAC Name | (E)-3-phenyl-1-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]prop-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22N2O/c1-13-12-18(14(2)11-17(13)3)16(19)10-9-15-7-5-4-6-8-15/h4-10,13-14H,11-12H2,1-3H3/b10-9+/t13-,14+/m1/s1 |
| InChI Key | MIGGJPIAMPJCES-HOQBHHMFSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C16H22N2O |
| Molecular Weight | 258.36 g/mol |
| Exact Mass | 258.173213330 g/mol |
| Topological Polar Surface Area (TPSA) | 23.60 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.25 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| BRN 4808792 |
| N-Methyl-trans-2,5-dimethyl-N'-cinnamoylpiperazine |
| Piperazine, 4-(1-oxo-3-phenyl-2-propenyl)-1,2,5-trimethyl-, (2-alpha,4(E),5-beta)- |
| 85982-75-8 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9628 | 96.28% |
| Caco-2 | + | 0.9640 | 96.40% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5880 | 58.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9436 | 94.36% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.6006 | 60.06% |
| P-glycoprotein inhibitior | - | 0.9293 | 92.93% |
| P-glycoprotein substrate | - | 0.7785 | 77.85% |
| CYP3A4 substrate | - | 0.5596 | 55.96% |
| CYP2C9 substrate | + | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.7592 | 75.92% |
| CYP3A4 inhibition | - | 0.7617 | 76.17% |
| CYP2C9 inhibition | - | 0.9328 | 93.28% |
| CYP2C19 inhibition | - | 0.7714 | 77.14% |
| CYP2D6 inhibition | - | 0.8447 | 84.47% |
| CYP1A2 inhibition | - | 0.7422 | 74.22% |
| CYP2C8 inhibition | - | 0.9228 | 92.28% |
| CYP inhibitory promiscuity | - | 0.8602 | 86.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5974 | 59.74% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.9953 | 99.53% |
| Skin irritation | + | 0.5627 | 56.27% |
| Skin corrosion | - | 0.8720 | 87.20% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8696 | 86.96% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5457 | 54.57% |
| skin sensitisation | - | 0.8780 | 87.80% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8577 | 85.77% |
| Acute Oral Toxicity (c) | III | 0.6874 | 68.74% |
| Estrogen receptor binding | - | 0.8359 | 83.59% |
| Androgen receptor binding | + | 0.6978 | 69.78% |
| Thyroid receptor binding | - | 0.5330 | 53.30% |
| Glucocorticoid receptor binding | - | 0.8159 | 81.59% |
| Aromatase binding | + | 0.5573 | 55.73% |
| PPAR gamma | - | 0.9114 | 91.14% |
| Honey bee toxicity | - | 0.9644 | 96.44% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.6988 | 69.88% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.85% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.60% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.35% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.78% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.37% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 82.45% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.08% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.44% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6441979 |
| LOTUS | LTS0215665 |
| wikiData | Q76386857 |