(3S,6S)-3-[(1S)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-3,6-bis(methylsulfanyl)piperazine-2,5-dione
| Internal ID | cccff08f-80fd-408b-8469-93a8e9704d95 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3S,6S)-3-[(1S)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-3,6-bis(methylsulfanyl)piperazine-2,5-dione |
| SMILES (Canonical) | CC(C1(C(=O)NC(C(=O)N1)(CC2=CNC3=CC=CC=C32)SC)SC)O |
| SMILES (Isomeric) | C[C@@H]([C@@]1(C(=O)N[C@@](C(=O)N1)(CC2=CNC3=CC=CC=C32)SC)SC)O |
| InChI | InChI=1S/C17H21N3O3S2/c1-10(21)17(25-3)15(23)19-16(24-2,14(22)20-17)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9-10,18,21H,8H2,1-3H3,(H,19,23)(H,20,22)/t10-,16-,17-/m0/s1 |
| InChI Key | JJQSXTQIYVKHFQ-POJUEXTFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H21N3O3S2 |
| Molecular Weight | 379.50 g/mol |
| Exact Mass | 379.10243389 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of (3S,6S)-3-[(1S)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-3,6-bis(methylsulfanyl)piperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3s6s-3-1s-1-hydroxyethyl-6-1h-indol-3-ylmethyl-36-bismethylsulfanylpiperazine-25-dione.jpg "2D Structure of (3S,6S)-3-[(1S)-1-hydroxyethyl]-6-(1H-indol-3-ylmethyl)-3,6-bis(methylsulfanyl)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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.46% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.82% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.97% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.84% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.63% | 96.09% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 91.80% | 83.10% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 91.68% | 88.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.75% | 94.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.18% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.91% | 85.14% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.27% | 89.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.07% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.95% | 90.08% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.81% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.31% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.18% | 93.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.63% | 90.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.16% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.11% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.94% | 94.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.42% | 90.71% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 162868211 |
| LOTUS | LTS0084124 |
| wikiData | Q105129840 |