(2S,3S,11R,14S)-14-acetyl-3-[(1R,7S,8R,9S)-7-(disulfanyl)-8-hydroxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2-hydroxy-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
| Internal ID | 007785bd-0f26-4a8e-bd52-9302d6121f58 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (2S,3S,11R,14S)-14-acetyl-3-[(1R,7S,8R,9S)-7-(disulfanyl)-8-hydroxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2-hydroxy-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione |
| SMILES (Canonical) | CC(=O)C12C(=O)N3C4C(C(C3(C(=O)N1C)SS2)O)(C5=CC=CC=C5N4)C67C(C8(C(=O)N(CC(=O)N8C6NC9=CC=CC=C79)C)SS)O |
| SMILES (Isomeric) | CC(=O)[C@]12C(=O)N3[C@@H]4[C@]([C@@H](C3(C(=O)N1C)SS2)O)(C5=CC=CC=C5N4)[C@]67[C@H]([C@@]8(C(=O)N(CC(=O)N8[C@H]6NC9=CC=CC=C79)C)SS)O |
| InChI | InChI=1S/C30H28N6O7S4/c1-13(37)28-25(43)36-22-27(15-9-5-7-11-17(15)32-22,20(40)30(36,47-46-28)24(42)34(28)3)26-14-8-4-6-10-16(14)31-21(26)35-18(38)12-33(2)23(41)29(35,45-44)19(26)39/h4-11,19-22,31-32,39-40,44H,12H2,1-3H3/t19-,20+,21-,22-,26-,27-,28+,29+,30?/m1/s1 |
| InChI Key | CVDBEMJTPGTIID-JFVXFANOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H28N6O7S4 |
| Molecular Weight | 712.80 g/mol |
| Exact Mass | 712.09023195 g/mol |
| Topological Polar Surface Area (TPSA) | 240.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of (2S,3S,11R,14S)-14-acetyl-3-[(1R,7S,8R,9S)-7-(disulfanyl)-8-hydroxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2-hydroxy-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/5c37cae0-823c-11ee-b65c-47f90ce20bd8.jpg "2D Structure of (2S,3S,11R,14S)-14-acetyl-3-[(1R,7S,8R,9S)-7-(disulfanyl)-8-hydroxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2-hydroxy-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-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 | 98.23% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.50% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.64% | 90.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.79% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.69% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.61% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.00% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.33% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.59% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.61% | 93.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.46% | 93.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.10% | 98.59% |
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 | 139585228 |
| LOTUS | LTS0070148 |
| wikiData | Q104970674 |