3-Benzylidene-6-(3-hydroxy-2-methylpropylidene)-1-methylpiperazine-2,5-dione
| Internal ID | f0fa3290-569b-4729-9fd1-8897d86bf1c5 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrazines |
| IUPAC Name | 3-benzylidene-6-(3-hydroxy-2-methylpropylidene)-1-methylpiperazine-2,5-dione |
| SMILES (Canonical) | CC(CO)C=C1C(=O)NC(=CC2=CC=CC=C2)C(=O)N1C |
| SMILES (Isomeric) | CC(CO)C=C1C(=O)NC(=CC2=CC=CC=C2)C(=O)N1C |
| InChI | InChI=1S/C16H18N2O3/c1-11(10-19)8-14-15(20)17-13(16(21)18(14)2)9-12-6-4-3-5-7-12/h3-9,11,19H,10H2,1-2H3,(H,17,20) |
| InChI Key | VWEPGJDDPVOMNE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H18N2O3 |
| Molecular Weight | 286.33 g/mol |
| Exact Mass | 286.13174244 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | -0.69 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9403 | 94.03% |
| Caco-2 | + | 0.6168 | 61.68% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7855 | 78.55% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.8880 | 88.80% |
| OATP1B3 inhibitior | + | 0.9374 | 93.74% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7924 | 79.24% |
| P-glycoprotein inhibitior | - | 0.8076 | 80.76% |
| P-glycoprotein substrate | - | 0.7915 | 79.15% |
| CYP3A4 substrate | - | 0.5733 | 57.33% |
| CYP2C9 substrate | - | 0.5889 | 58.89% |
| CYP2D6 substrate | - | 0.8997 | 89.97% |
| CYP3A4 inhibition | - | 0.7734 | 77.34% |
| CYP2C9 inhibition | - | 0.7952 | 79.52% |
| CYP2C19 inhibition | - | 0.7742 | 77.42% |
| CYP2D6 inhibition | - | 0.9068 | 90.68% |
| CYP1A2 inhibition | - | 0.6139 | 61.39% |
| CYP2C8 inhibition | - | 0.9359 | 93.59% |
| CYP inhibitory promiscuity | - | 0.8220 | 82.20% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8313 | 83.13% |
| Carcinogenicity (trinary) | Non-required | 0.6284 | 62.84% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9767 | 97.67% |
| Skin irritation | - | 0.7986 | 79.86% |
| Skin corrosion | - | 0.9455 | 94.55% |
| Ames mutagenesis | - | 0.7154 | 71.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5133 | 51.33% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5394 | 53.94% |
| skin sensitisation | - | 0.8807 | 88.07% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6903 | 69.03% |
| Acute Oral Toxicity (c) | III | 0.6910 | 69.10% |
| Estrogen receptor binding | + | 0.8477 | 84.77% |
| Androgen receptor binding | + | 0.5931 | 59.31% |
| Thyroid receptor binding | - | 0.5944 | 59.44% |
| Glucocorticoid receptor binding | + | 0.6770 | 67.70% |
| Aromatase binding | + | 0.8268 | 82.68% |
| PPAR gamma | - | 0.6404 | 64.04% |
| Honey bee toxicity | - | 0.9538 | 95.38% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.7780 | 77.80% |
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 | 98.05% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.56% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.49% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.63% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.27% | 86.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.91% | 98.59% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.81% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.33% | 85.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.69% | 93.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.46% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162915736 |
| LOTUS | LTS0085021 |
| wikiData | Q104199840 |