(1S,3S,11R,14S)-14-(hydroxymethyl)-3-(1H-indol-3-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
| Internal ID | 7ef65767-f425-4fab-bedb-7c955ea96d7f |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1S,3S,11R,14S)-14-(hydroxymethyl)-3-(1H-indol-3-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione |
| SMILES (Canonical) | CN1C(=O)C23CC4(C(N2C(=O)C1(SS3)CO)NC5=CC=CC=C54)C6=CNC7=CC=CC=C76 |
| SMILES (Isomeric) | CN1C(=O)[C@@]23C[C@]4([C@@H](N2C(=O)[C@@]1(SS3)CO)NC5=CC=CC=C54)C6=CNC7=CC=CC=C76 |
| InChI | InChI=1S/C23H20N4O3S2/c1-26-19(29)22-11-21(15-10-24-16-8-4-2-6-13(15)16)14-7-3-5-9-17(14)25-18(21)27(22)20(30)23(26,12-28)32-31-22/h2-10,18,24-25,28H,11-12H2,1H3/t18-,21-,22+,23+/m1/s1 |
| InChI Key | XHPIWHHLWCZQEF-QQUTXWOLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H20N4O3S2 |
| Molecular Weight | 464.60 g/mol |
| Exact Mass | 464.09768286 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of (1S,3S,11R,14S)-14-(hydroxymethyl)-3-(1H-indol-3-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/03af7db0-8586-11ee-998f-991a49327153.jpg "2D Structure of (1S,3S,11R,14S)-14-(hydroxymethyl)-3-(1H-indol-3-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-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 | 98.90% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.43% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.49% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.28% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.30% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 95.06% | 88.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 93.57% | 92.97% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.25% | 98.59% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 88.85% | 96.39% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.52% | 90.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.29% | 94.62% |
| CHEMBL228 | P31645 | Serotonin transporter | 88.09% | 95.51% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.98% | 93.99% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 87.74% | 85.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.72% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.41% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.36% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.91% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.81% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.47% | 94.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 82.58% | 80.71% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.04% | 97.64% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 80.29% | 89.44% |
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 | 71497282 |
| LOTUS | LTS0130513 |
| wikiData | Q77483587 |