2-Hydroxy-3-[8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-18-methyl-14-propan-2-yl-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 | 72895120-ec73-405d-9a5e-3967acad1a3e |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 2-hydroxy-3-[8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-18-methyl-14-propan-2-yl-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H36N6O8S2/c1-15(2)32-28(46)39-25-30(17-11-7-9-13-19(17)35-25,23(43)33(39,49-48-32)27(45)37(32)4)29-16-10-6-8-12-18(16)34-24(29)38-21(41)20(14-40)36(3)26(44)31(38,47-5)22(29)42/h6-13,15,20,22-25,34-35,40,42-43H,14H2,1-5H3 |
| InChI Key | ZVARQDQPESZGQS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H36N6O8S2 |
| Molecular Weight | 708.80 g/mol |
| Exact Mass | 708.20360447 g/mol |
| Topological Polar Surface Area (TPSA) | 226.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of 2-Hydroxy-3-[8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-18-methyl-14-propan-2-yl-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/2023/11/2d064820-8727-11ee-b367-55b0302425a7.jpg "2D Structure of 2-Hydroxy-3-[8-hydroxy-4-(hydroxymethyl)-7-methoxy-5-methyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-18-methyl-14-propan-2-yl-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 | 98.45% | 98.95% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 96.32% | 92.97% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.02% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.59% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.99% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.70% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.68% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.36% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.99% | 90.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.84% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.24% | 86.33% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.44% | 89.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.26% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.14% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.41% | 88.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.08% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.66% | 96.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.54% | 93.65% |
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 | 85091436 |
| LOTUS | LTS0121208 |
| wikiData | Q105384198 |