[3-benzyl-2-methyl-3,10a-bis(methylsulfanyl)-1,4-dioxo-6,10-dihydro-5aH-pyrazino[1,2-a]indol-6-yl] 3-hydroxy-4-methoxybenzoate
| Internal ID | 5d177f16-3597-4f7d-bf4f-6d11c0086e20 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives |
| IUPAC Name | [3-benzyl-2-methyl-3,10a-bis(methylsulfanyl)-1,4-dioxo-6,10-dihydro-5aH-pyrazino[1,2-a]indol-6-yl] 3-hydroxy-4-methoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H30N2O6S2/c1-30-26(34)29(39-4)17-20-11-8-12-23(37-25(33)19-13-14-22(36-2)21(32)15-19)24(20)31(29)27(35)28(30,38-3)16-18-9-6-5-7-10-18/h5-15,23-24,32H,16-17H2,1-4H3 |
| InChI Key | LQJLELKBOGPILP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H30N2O6S2 |
| Molecular Weight | 566.70 g/mol |
| Exact Mass | 566.15452903 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of [3-benzyl-2-methyl-3,10a-bis(methylsulfanyl)-1,4-dioxo-6,10-dihydro-5aH-pyrazino[1,2-a]indol-6-yl] 3-hydroxy-4-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/18975620-86cb-11ee-9321-89b3c635dbd8.jpg "2D Structure of [3-benzyl-2-methyl-3,10a-bis(methylsulfanyl)-1,4-dioxo-6,10-dihydro-5aH-pyrazino[1,2-a]indol-6-yl] 3-hydroxy-4-methoxybenzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.37% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.55% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.82% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.41% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.41% | 90.00% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 91.08% | 97.31% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.16% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.88% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.53% | 85.14% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.60% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.25% | 91.11% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.94% | 92.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.11% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.48% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.96% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.99% | 91.19% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 80.97% | 85.83% |
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 | 162816034 |
| LOTUS | LTS0128492 |
| wikiData | Q104171209 |