1-Hydroxymethyl-7,9-dimethyl-6-benzyl-2,3,4,5-tetrathia-7,9-diazabicyclo[4.2.2]decane-8,10-dione
| Internal ID | 09d3e848-cf75-4aba-af3e-6f6450a04e10 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 1-benzyl-6-(hydroxymethyl)-7,9-dimethyl-2,3,4,5-tetrathia-7,9-diazabicyclo[4.2.2]decane-8,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H16N2O3S4/c1-15-12(19)14(9-17)16(2)11(18)13(15,20-22-23-21-14)8-10-6-4-3-5-7-10/h3-7,17H,8-9H2,1-2H3 |
| InChI Key | ZYCWSJZSSQRRKF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H16N2O3S4 |
| Molecular Weight | 388.60 g/mol |
| Exact Mass | 388.00437707 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of 1-Hydroxymethyl-7,9-dimethyl-6-benzyl-2,3,4,5-tetrathia-7,9-diazabicyclo[4.2.2]decane-8,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1-benzyl-6-hydroxymethyl-79-dimethyl-2345-tetrathia-79-diazabicyclo422decane-810-dione.jpg "2D Structure of 1-Hydroxymethyl-7,9-dimethyl-6-benzyl-2,3,4,5-tetrathia-7,9-diazabicyclo[4.2.2]decane-8,10-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.86% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.75% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.58% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.08% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.22% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.99% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.82% | 90.00% |
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 | 90473185 |
| LOTUS | LTS0105522 |
| wikiData | Q77518580 |