(3E,6S)-3-ethylidene-6-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
| Internal ID | 22699e25-4cf2-4490-be7a-109cb4cd15b7 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3E,6S)-3-ethylidene-6-(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione |
| SMILES (Canonical) | CC=C1C(=O)N(C(C(=O)N1)CC2=CNC3=CC=CC=C32)C |
| SMILES (Isomeric) | C/C=C/1\C(=O)N([C@H](C(=O)N1)CC2=CNC3=CC=CC=C32)C |
| InChI | InChI=1S/C16H17N3O2/c1-3-12-16(21)19(2)14(15(20)18-12)8-10-9-17-13-7-5-4-6-11(10)13/h3-7,9,14,17H,8H2,1-2H3,(H,18,20)/b12-3+/t14-/m0/s1 |
| InChI Key | LIHMCRDYZWJENE-RRIZPTRRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H17N3O2 |
| Molecular Weight | 283.32 g/mol |
| Exact Mass | 283.132076794 g/mol |
| Topological Polar Surface Area (TPSA) | 65.20 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.57 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | + | 0.7793 | 77.93% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6946 | 69.46% |
| OATP2B1 inhibitior | - | 0.7079 | 70.79% |
| OATP1B1 inhibitior | + | 0.9090 | 90.90% |
| OATP1B3 inhibitior | + | 0.9366 | 93.66% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6442 | 64.42% |
| BSEP inhibitior | + | 0.7503 | 75.03% |
| P-glycoprotein inhibitior | - | 0.8525 | 85.25% |
| P-glycoprotein substrate | - | 0.6085 | 60.85% |
| CYP3A4 substrate | + | 0.6241 | 62.41% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.8778 | 87.78% |
| CYP3A4 inhibition | + | 0.6798 | 67.98% |
| CYP2C9 inhibition | - | 0.7573 | 75.73% |
| CYP2C19 inhibition | - | 0.6913 | 69.13% |
| CYP2D6 inhibition | - | 0.8500 | 85.00% |
| CYP1A2 inhibition | - | 0.6842 | 68.42% |
| CYP2C8 inhibition | - | 0.7591 | 75.91% |
| CYP inhibitory promiscuity | + | 0.7365 | 73.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6059 | 60.59% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9956 | 99.56% |
| Skin irritation | - | 0.7874 | 78.74% |
| Skin corrosion | - | 0.9347 | 93.47% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7986 | 79.86% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8942 | 89.42% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8555 | 85.55% |
| Nephrotoxicity | - | 0.7089 | 70.89% |
| Acute Oral Toxicity (c) | III | 0.5193 | 51.93% |
| Estrogen receptor binding | + | 0.6220 | 62.20% |
| Androgen receptor binding | - | 0.4912 | 49.12% |
| Thyroid receptor binding | - | 0.5173 | 51.73% |
| Glucocorticoid receptor binding | + | 0.5756 | 57.56% |
| Aromatase binding | + | 0.5593 | 55.93% |
| PPAR gamma | - | 0.6384 | 63.84% |
| Honey bee toxicity | - | 0.8651 | 86.51% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7636 | 76.36% |
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 | 98.18% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.17% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.98% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.60% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.99% | 93.99% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.36% | 88.56% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 93.49% | 92.12% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.42% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.69% | 90.08% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 90.91% | 90.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.56% | 98.59% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 88.91% | 96.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.31% | 89.00% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 87.18% | 95.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.78% | 92.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.42% | 97.25% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.65% | 89.62% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.62% | 94.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.19% | 99.23% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.17% | 97.64% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.16% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.12% | 94.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.76% | 95.71% |
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 | 162984519 |
| LOTUS | LTS0237331 |
| wikiData | Q105152179 |