Lansai D
| Internal ID | 727e21a4-a04e-4223-b0b7-88fddc884770 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrazines |
| IUPAC Name | (3E,6E)-3-benzylidene-1-methyl-6-(2-methylpropylidene)piperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H18N2O2/c1-11(2)9-14-15(19)17-13(16(20)18(14)3)10-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,17,19)/b13-10+,14-9+ |
| InChI Key | CTZGZVHXTTYHAK-JUCMHCFKSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H18N2O2 |
| Molecular Weight | 270.33 g/mol |
| Exact Mass | 270.136827821 g/mol |
| Topological Polar Surface Area (TPSA) | 49.40 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 0.34 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEBI:189203 |
| (3E,6E)-3-benzylidene-1-methyl-6-(2-methylpropylidene)piperazine-2,5-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9829 | 98.29% |
| Caco-2 | + | 0.9148 | 91.48% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8433 | 84.33% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.9289 | 92.89% |
| OATP1B3 inhibitior | + | 0.9433 | 94.33% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7112 | 71.12% |
| P-glycoprotein inhibitior | - | 0.7696 | 76.96% |
| P-glycoprotein substrate | - | 0.8581 | 85.81% |
| CYP3A4 substrate | - | 0.5874 | 58.74% |
| CYP2C9 substrate | - | 0.5856 | 58.56% |
| CYP2D6 substrate | - | 0.9081 | 90.81% |
| CYP3A4 inhibition | + | 0.5092 | 50.92% |
| CYP2C9 inhibition | - | 0.7863 | 78.63% |
| CYP2C19 inhibition | - | 0.7622 | 76.22% |
| CYP2D6 inhibition | - | 0.9567 | 95.67% |
| CYP1A2 inhibition | + | 0.6215 | 62.15% |
| CYP2C8 inhibition | - | 0.9466 | 94.66% |
| CYP inhibitory promiscuity | + | 0.5594 | 55.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8913 | 89.13% |
| Carcinogenicity (trinary) | Non-required | 0.5771 | 57.71% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.9458 | 94.58% |
| Skin irritation | - | 0.8025 | 80.25% |
| Skin corrosion | - | 0.9477 | 94.77% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4263 | 42.63% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8883 | 88.83% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.5507 | 55.07% |
| Acute Oral Toxicity (c) | III | 0.6651 | 66.51% |
| Estrogen receptor binding | + | 0.8827 | 88.27% |
| Androgen receptor binding | + | 0.6472 | 64.72% |
| Thyroid receptor binding | + | 0.5444 | 54.44% |
| Glucocorticoid receptor binding | - | 0.4747 | 47.47% |
| Aromatase binding | + | 0.7497 | 74.97% |
| PPAR gamma | - | 0.7093 | 70.93% |
| Honey bee toxicity | - | 0.9210 | 92.10% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7549 | 75.49% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.90% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.21% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.35% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.60% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.22% | 93.99% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.38% | 96.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.66% | 98.59% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.39% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.30% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.82% | 99.23% |
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 | 25017461 |
| LOTUS | LTS0142340 |
| wikiData | Q75057963 |