14-(Hydroxymethyl)-3-[14-(hydroxymethyl)-19-methyl-13,18-dioxo-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-trien-3-yl]-19-methyl-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 | 32d9b8e7-1aad-42cd-929c-78644aa6cb9d |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 14-(hydroxymethyl)-3-[14-(hydroxymethyl)-19-methyl-13,18-dioxo-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-trien-3-yl]-19-methyl-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) | CN1C(=O)C23CC4(C(N2C(=O)C1(SSS3)CO)NC5=CC=CC=C54)C67CC89C(=O)N(C(C(=O)N8C6NC1=CC=CC=C71)(SSS9)CO)C |
| SMILES (Isomeric) | CN1C(=O)C23CC4(C(N2C(=O)C1(SSS3)CO)NC5=CC=CC=C54)C67CC89C(=O)N(C(C(=O)N8C6NC1=CC=CC=C71)(SSS9)CO)C |
| InChI | InChI=1S/C30H28N6O6S6/c1-33-21(39)27-11-25(15-7-3-5-9-17(15)31-19(25)35(27)23(41)29(33,13-37)45-47-43-27)26-12-28-22(40)34(2)30(14-38,46-48-44-28)24(42)36(28)20(26)32-18-10-6-4-8-16(18)26/h3-10,19-20,31-32,37-38H,11-14H2,1-2H3 |
| InChI Key | WEOBEZAPHPAUST-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H28N6O6S6 |
| Molecular Weight | 761.00 g/mol |
| Exact Mass | 760.03945968 g/mol |
| Topological Polar Surface Area (TPSA) | 298.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of 14-(Hydroxymethyl)-3-[14-(hydroxymethyl)-19-methyl-13,18-dioxo-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-trien-3-yl]-19-methyl-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/2023/11/2dfd1de0-83f7-11ee-a939-79a58ad6460f.jpg "2D Structure of 14-(Hydroxymethyl)-3-[14-(hydroxymethyl)-19-methyl-13,18-dioxo-15,16,17-trithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-trien-3-yl]-19-methyl-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 | 98.22% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.10% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.23% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.90% | 85.14% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 90.82% | 92.97% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.93% | 90.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.34% | 98.59% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.12% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.43% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.04% | 88.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.58% | 99.23% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 81.04% | 85.49% |
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 | 15608587 |
| LOTUS | LTS0122288 |
| wikiData | Q105303224 |