(3R,6aR,7S,10bR)-7-hydroxy-3-(hydroxymethyl)-2-methyl-3,10b-bis(methylsulfanyl)-6a,7-dihydro-6H-pyrazino[2,1-a]isoindole-1,4-dione
| Internal ID | f00e62a5-b641-42b1-ae74-e9b37e178b2b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3R,6aR,7S,10bR)-7-hydroxy-3-(hydroxymethyl)-2-methyl-3,10b-bis(methylsulfanyl)-6a,7-dihydro-6H-pyrazino[2,1-a]isoindole-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20N2O4S2/c1-16-13(21)15(23-3)10-5-4-6-11(19)9(10)7-17(15)12(20)14(16,8-18)22-2/h4-6,9,11,18-19H,7-8H2,1-3H3/t9-,11-,14+,15+/m0/s1 |
| InChI Key | DPYAQFVXNBCLEG-YZENIEGJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H20N2O4S2 |
| Molecular Weight | 356.50 g/mol |
| Exact Mass | 356.08644947 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of (3R,6aR,7S,10bR)-7-hydroxy-3-(hydroxymethyl)-2-methyl-3,10b-bis(methylsulfanyl)-6a,7-dihydro-6H-pyrazino[2,1-a]isoindole-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/26bae0f0-8583-11ee-a27a-a72fab067494.jpg "2D Structure of (3R,6aR,7S,10bR)-7-hydroxy-3-(hydroxymethyl)-2-methyl-3,10b-bis(methylsulfanyl)-6a,7-dihydro-6H-pyrazino[2,1-a]isoindole-1,4-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.93% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.28% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.15% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.11% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.96% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.90% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.57% | 94.45% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.43% | 96.90% |
| CHEMBL4805 | Q99572 | P2X purinoceptor 7 | 80.14% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.05% | 91.19% |
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 | 76325969 |
| LOTUS | LTS0126545 |
| wikiData | Q104986789 |