[5-Hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-4(9),5,7,16,19-pentaen-15-yl] 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate
| Internal ID | 4bb716ce-ade1-45a5-bc69-48dda091a230 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives |
| IUPAC Name | [5-hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-4(9),5,7,16,19-pentaen-15-yl] 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H36N2O8S2/c1-7-16(2)25(35)17(3)26(36)18(4)27(37)41-22-11-12-40-15-20-14-31(43-6)28(38)32-23-19(9-8-10-21(23)34)13-30(32,42-5)29(39)33(31)24(20)22/h7-12,15,17-18,22,24,26,34,36H,13-14H2,1-6H3 |
| InChI Key | QRBLNDFKPJFNFP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H36N2O8S2 |
| Molecular Weight | 628.80 g/mol |
| Exact Mass | 628.19130846 g/mol |
| Topological Polar Surface Area (TPSA) | 184.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of [5-Hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-4(9),5,7,16,19-pentaen-15-yl] 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/47997710-8561-11ee-bc06-fd0717f4edf8.jpg "2D Structure of [5-Hydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-4(9),5,7,16,19-pentaen-15-yl] 3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate")
| 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 | 98.35% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.32% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.31% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.01% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.02% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.86% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.66% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.04% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.50% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.47% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.96% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.09% | 93.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.50% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.33% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163086670 |
| LOTUS | LTS0082267 |
| wikiData | Q104196117 |