14-(Hydroxymethyl)-3-[3-[[6-(hydroxymethyl)-7,9-dimethyl-8,10-dioxo-2,3,4,5-tetrathia-7,9-diazabicyclo[4.2.2]decan-1-yl]methyl]indol-1-yl]-20-methyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione
| Internal ID | b0e093ab-f83a-4bf5-9d6e-c27b42e39b0a |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 14-(hydroxymethyl)-3-[3-[[6-(hydroxymethyl)-7,9-dimethyl-8,10-dioxo-2,3,4,5-tetrathia-7,9-diazabicyclo[4.2.2]decan-1-yl]methyl]indol-1-yl]-20-methyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione |
| SMILES (Canonical) | CN1C(=O)C2(N(C(=O)C1(SSSS2)CC3=CN(C4=CC=CC=C43)C56CC78C(=O)N(C(C(=O)N7C5NC9=CC=CC=C69)(SSSS8)CO)C)C)CO |
| SMILES (Isomeric) | CN1C(=O)C2(N(C(=O)C1(SSSS2)CC3=CN(C4=CC=CC=C43)C56CC78C(=O)N(C(C(=O)N7C5NC9=CC=CC=C69)(SSSS8)CO)C)C)CO |
| InChI | InChI=1S/C31H30N6O6S8/c1-33-25(42)30(15-38)34(2)23(40)28(33,44-48-50-46-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,47-51-49-45-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3 |
| InChI Key | ZHNPTMQORLADMN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H30N6O6S8 |
| Molecular Weight | 839.10 g/mol |
| Exact Mass | 837.9992521 g/mol |
| Topological Polar Surface Area (TPSA) | 341.00 Ų |
| XlogP | 3.60 |
| There are no found synonyms. |
![2D Structure of 14-(Hydroxymethyl)-3-[3-[[6-(hydroxymethyl)-7,9-dimethyl-8,10-dioxo-2,3,4,5-tetrathia-7,9-diazabicyclo[4.2.2]decan-1-yl]methyl]indol-1-yl]-20-methyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-dione](https://plantaedb.com/storage/docs/compounds/2023/11/e3427030-85fd-11ee-903c-3ddd4b9fcc31.jpg "2D Structure of 14-(Hydroxymethyl)-3-[3-[[6-(hydroxymethyl)-7,9-dimethyl-8,10-dioxo-2,3,4,5-tetrathia-7,9-diazabicyclo[4.2.2]decan-1-yl]methyl]indol-1-yl]-20-methyl-15,16,17,18-tetrathia-10,12,20-triazapentacyclo[12.4.2.01,12.03,11.04,9]icosa-4,6,8-triene-13,19-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 | 98.58% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.68% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.43% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.95% | 90.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.65% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.54% | 94.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.34% | 93.99% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.33% | 91.11% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 94.31% | 92.97% |
| CHEMBL228 | P31645 | Serotonin transporter | 91.09% | 95.51% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.81% | 89.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 90.68% | 95.92% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.55% | 88.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.53% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.89% | 98.59% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.30% | 95.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.12% | 90.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.67% | 98.03% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 86.31% | 89.92% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.21% | 89.63% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 86.13% | 85.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.71% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.19% | 93.00% |
| CHEMBL4531 | P17931 | Galectin-3 | 80.10% | 96.90% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.01% | 96.39% |
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 | 162830068 |
| LOTUS | LTS0082611 |
| wikiData | Q104202408 |