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]-19-methyl-14-propan-2-yl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione
| Internal ID | 67522c29-6068-428d-b333-045ef1fee674 |
| 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]-19-methyl-14-propan-2-yl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H36N6O8S3/c1-15(2)32-28(46)39-25-30(17-11-7-9-13-19(17)35-25,23(43)33(39,49-50-48-32)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 | XEPWGYCXCLPRAU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H36N6O8S3 |
| Molecular Weight | 740.90 g/mol |
| Exact Mass | 740.17567565 g/mol |
| Topological Polar Surface Area (TPSA) | 251.00 Ų |
| XlogP | 1.40 |
| 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]-19-methyl-14-propan-2-yl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-dione](https://plantaedb.com/storage/docs/compounds/2023/11/c70eec80-860e-11ee-820f-e715a7976a3a.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]-19-methyl-14-propan-2-yl-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,18-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 | 98.17% | 98.95% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 96.72% | 92.97% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.39% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.27% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.02% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.50% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.91% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.77% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.31% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.05% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.98% | 91.11% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.39% | 89.67% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.10% | 88.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.26% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.10% | 94.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.08% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.80% | 96.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 81.09% | 85.49% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.42% | 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.
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| There are no matching plants. |
| PubChem | 85124850 |
| LOTUS | LTS0071502 |
| wikiData | Q105326524 |