[(1R,3S,4S,5R,5'R,7R,10R)-3-Acetyloxy-10-(hydroxymethyl)-4',4',5',14-tetramethyl-3',9,13-trioxospiro[11,12-dithia-8,14-diazatetracyclo[8.2.2.01,8.03,7]tetradecane-5,2'-oxolane]-4-yl] acetate
| Internal ID | 553db1ae-c61c-4dd4-928a-4fbbf7f241ec |
| Taxonomy | Organoheterocyclic compounds > Diazinanes > Piperazines > Thiodioxopiperazines > Epipolythiodioxopiperazines |
| IUPAC Name | [(1R,3S,4S,5R,5'R,7R,10R)-3-acetyloxy-10-(hydroxymethyl)-4',4',5',14-tetramethyl-3',9,13-trioxospiro[11,12-dithia-8,14-diazatetracyclo[8.2.2.01,8.03,7]tetradecane-5,2'-oxolane]-4-yl] acetate |
| SMILES (Canonical) | CC1C(C(=O)C2(O1)CC3C(C2OC(=O)C)(CC45N3C(=O)C(N(C4=O)C)(SS5)CO)OC(=O)C)(C)C |
| SMILES (Isomeric) | C[C@@H]1C(C(=O)[C@@]2(O1)C[C@@H]3[C@]([C@@H]2OC(=O)C)(C[C@]45N3C(=O)[C@](N(C4=O)C)(SS5)CO)OC(=O)C)(C)C |
| InChI | InChI=1S/C22H28N2O9S2/c1-10-18(4,5)14(28)19(32-10)7-13-20(33-12(3)27,15(19)31-11(2)26)8-21-16(29)23(6)22(9-25,35-34-21)17(30)24(13)21/h10,13,15,25H,7-9H2,1-6H3/t10-,13-,15-,19+,20+,21-,22-/m1/s1 |
| InChI Key | WHJUXIMYCYVBTA-FWVPEBJBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H28N2O9S2 |
| Molecular Weight | 528.60 g/mol |
| Exact Mass | 528.12362282 g/mol |
| Topological Polar Surface Area (TPSA) | 190.00 Ų |
| XlogP | 0.00 |
| TAN 1496A |
| RefChem:932546 |
| TAN 1496 A |
| [(1R,3S,4S,5R,5'R,7R,10R)-3-Acetyloxy-10-(hydroxymethyl)-4',4',5',14-tetramethyl-3',9,13-trioxospiro[11,12-dithia-8,14-diazatetracyclo[8.2.2.01,8.03,7]tetradecane-5,2'-oxolane]-4-yl] acetate |
| CHEBI:216223 |
![2D Structure of [(1R,3S,4S,5R,5'R,7R,10R)-3-Acetyloxy-10-(hydroxymethyl)-4',4',5',14-tetramethyl-3',9,13-trioxospiro[11,12-dithia-8,14-diazatetracyclo[8.2.2.01,8.03,7]tetradecane-5,2'-oxolane]-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/53d0b730-8534-11ee-bf5e-775721483517.jpg "2D Structure of [(1R,3S,4S,5R,5'R,7R,10R)-3-Acetyloxy-10-(hydroxymethyl)-4',4',5',14-tetramethyl-3',9,13-trioxospiro[11,12-dithia-8,14-diazatetracyclo[8.2.2.01,8.03,7]tetradecane-5,2'-oxolane]-4-yl] acetate")
| 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 | 97.99% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.64% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.11% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.75% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.34% | 86.33% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 86.07% | 92.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.06% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.36% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.16% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.51% | 96.77% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.65% | 91.24% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 81.11% | 95.27% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.88% | 92.97% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.36% | 98.59% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.17% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.01% | 99.23% |
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 | 10029891 |
| LOTUS | LTS0069455 |
| wikiData | Q77499144 |