4-(Hydroxymethyl)-9-[3-[[5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
| Internal ID | 57673ceb-eaf5-4b52-9bf5-72a13d101ccf |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 4-(hydroxymethyl)-9-[3-[[5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione |
| SMILES (Canonical) | CN1C(=O)C(N(C(=O)C1(CC2=CN(C3=CC=CC=C32)C45CC6(C(=O)N(C(C(=O)N6C4NC7=CC=CC=C57)(CO)SC)C)SC)SC)C)(CO)SC |
| SMILES (Isomeric) | CN1C(=O)C(N(C(=O)C1(CC2=CN(C3=CC=CC=C32)C45CC6(C(=O)N(C(C(=O)N6C4NC7=CC=CC=C57)(CO)SC)C)SC)SC)C)(CO)SC |
| InChI | InChI=1S/C35H42N6O6S4/c1-37-29(46)34(19-42,50-6)38(2)27(44)32(37,48-4)16-21-17-40(25-15-11-8-12-22(21)25)31-18-33(49-5)28(45)39(3)35(20-43,51-7)30(47)41(33)26(31)36-24-14-10-9-13-23(24)31/h8-15,17,26,36,42-43H,16,18-20H2,1-7H3 |
| InChI Key | YDUJBQZOCBSEQA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H42N6O6S4 |
| Molecular Weight | 771.00 g/mol |
| Exact Mass | 770.20486777 g/mol |
| Topological Polar Surface Area (TPSA) | 240.00 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of 4-(Hydroxymethyl)-9-[3-[[5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/5ebf8ed0-8410-11ee-b84b-17c9d36e6483.jpg "2D Structure of 4-(Hydroxymethyl)-9-[3-[[5-(hydroxymethyl)-1,4-dimethyl-2,5-bis(methylsulfanyl)-3,6-dioxopiperazin-2-yl]methyl]indol-1-yl]-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-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 | 98.96% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 98.79% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.84% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.41% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.37% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.34% | 85.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.80% | 93.99% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.66% | 97.25% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 92.40% | 92.97% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.51% | 91.11% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.14% | 88.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.57% | 98.03% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 89.14% | 95.92% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.40% | 99.23% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 87.31% | 89.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.22% | 89.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 86.52% | 85.49% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.85% | 82.69% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.49% | 90.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.82% | 98.59% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.70% | 86.33% |
| CHEMBL228 | P31645 | Serotonin transporter | 81.39% | 95.51% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.22% | 96.37% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.68% | 95.83% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.13% | 96.25% |
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 | 73224143 |
| LOTUS | LTS0136292 |
| wikiData | Q105347038 |