(3E,6S)-3-(1H-imidazol-5-ylmethylidene)-6-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]piperazine-2,5-dione
| Internal ID | ad3f0a87-0ad9-4663-babd-238665221db1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3E,6S)-3-(1H-imidazol-5-ylmethylidene)-6-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]piperazine-2,5-dione |
| SMILES (Canonical) | CC(=CCN1C=C(C2=CC=CC=C21)CC3C(=O)NC(=CC4=CN=CN4)C(=O)N3)C |
| SMILES (Isomeric) | CC(=CCN1C=C(C2=CC=CC=C21)C[C@H]3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3)C |
| InChI | InChI=1S/C22H23N5O2/c1-14(2)7-8-27-12-15(17-5-3-4-6-20(17)27)9-18-21(28)26-19(22(29)25-18)10-16-11-23-13-24-16/h3-7,10-13,18H,8-9H2,1-2H3,(H,23,24)(H,25,29)(H,26,28)/b19-10+/t18-/m0/s1 |
| InChI Key | LNDPRITVIFKMJL-JHBOHYQCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H23N5O2 |
| Molecular Weight | 389.40 g/mol |
| Exact Mass | 389.18517499 g/mol |
| Topological Polar Surface Area (TPSA) | 91.80 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of (3E,6S)-3-(1H-imidazol-5-ylmethylidene)-6-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]piperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1e25dfa0-8603-11ee-8680-2d1c73e5539e.jpg "2D Structure of (3E,6S)-3-(1H-imidazol-5-ylmethylidene)-6-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]piperazine-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.20% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.50% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.41% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.23% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.86% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.77% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.21% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.84% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.52% | 98.59% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.96% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.65% | 99.23% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 91.26% | 83.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.14% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.54% | 98.95% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.51% | 88.56% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 90.42% | 91.38% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 86.95% | 95.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 86.25% | 96.39% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.54% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.89% | 91.49% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.28% | 97.64% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.96% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.83% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.47% | 94.73% |
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.
To see more specific details click the taxa you are interested in.
| Huperzia serrata |
| PubChem | 163188192 |
| LOTUS | LTS0168464 |
| wikiData | Q105154273 |