(1S,4R,5R,9R,11S,14R,15S,19R)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-6,16-diene-2,8,12,18-tetrone
| Internal ID | 2708f1aa-4567-4b57-a2a7-4656078481c9 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (1S,4R,5R,9R,11S,14R,15S,19R)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-6,16-diene-2,8,12,18-tetrone |
| SMILES (Canonical) | CSC12CC3C(N1C(=O)C4(CC5C(N4C2=O)C(C=CC5=O)O)SC)C(C=CC3=O)O |
| SMILES (Isomeric) | CS[C@]12C[C@@H]3[C@@H](N1C(=O)[C@]4(C[C@@H]5[C@@H](N4C2=O)[C@@H](C=CC5=O)O)SC)[C@H](C=CC3=O)O |
| InChI | InChI=1S/C20H22N2O6S2/c1-29-19-7-9-11(23)3-5-13(25)15(9)21(19)18(28)20(30-2)8-10-12(24)4-6-14(26)16(10)22(20)17(19)27/h3-6,9-10,13-16,25-26H,7-8H2,1-2H3/t9-,10-,13-,14+,15+,16+,19-,20-/m0/s1 |
| InChI Key | FWPMSYUTOOUASJ-FEWSYOOLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22N2O6S2 |
| Molecular Weight | 450.50 g/mol |
| Exact Mass | 450.09192877 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | -0.90 |
| There are no found synonyms. |
![2D Structure of (1S,4R,5R,9R,11S,14R,15S,19R)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-6,16-diene-2,8,12,18-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/692af0a0-8708-11ee-b3e4-d507545f281d.jpg "2D Structure of (1S,4R,5R,9R,11S,14R,15S,19R)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-6,16-diene-2,8,12,18-tetrone")
| 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 | 96.25% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.42% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.35% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.15% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.09% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.78% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.47% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.27% | 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.
To see more specific details click the taxa you are interested in.
| Cucurbita pepo |
| Foeniculum vulgare |
| Saussurea medusa |
| PubChem | 163039822 |
| LOTUS | LTS0270485 |
| wikiData | Q105015714 |