Welwitindolinone C isothiocyanate
| Internal ID | e18e8d2b-3a29-4c29-a6c8-71a3266d7ee4 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolines |
| IUPAC Name | (2S,3S,6R,8R)-4-chloro-3-ethenyl-2-isothiocyanato-3,7,7-trimethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),4,11,13-tetraene-9,16-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H19ClN2O2S/c1-5-20(4)14(22)9-12-17(25)21(20,23-10-27)11-7-6-8-13-15(11)16(18(26)24-13)19(12,2)3/h5-9,12,16H,1H2,2-4H3,(H,24,26)/t12-,16+,20+,21+/m0/s1 |
| InChI Key | AVHUCHOOGRXBJM-CDHZIWFJSA-N |
| Popularity | 15 references in papers |
| Molecular Formula | C21H19ClN2O2S |
| Molecular Weight | 398.90 g/mol |
| Exact Mass | 398.0855767 g/mol |
| Topological Polar Surface Area (TPSA) | 90.60 Ų |
| XlogP | 5.30 |
| DTXSID901046599 |
| (2S,3S,6R,8R)-4-Chloro-3-ethenyl-2-isothiocyanato-3,7,7-trimethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),4,11,13-tetraene-9,16-dione |
| Welwistatin |
| (2S,3S,6R,8R)-4-chloro-3-ethenyl-2-isothiocyanato-3,7,7-trimethyl-10-azatetracyclo(6.6.1.12,6.011,15)hexadeca-1(15),4,11,13-tetraene-9,16-dione |
| WC-NCS |
| RefChem:194807 |
| DTXCID501528422 |
| CHEBI:227279 |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.12% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.96% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.44% | 95.56% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 90.51% | 96.42% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.71% | 93.40% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.61% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.91% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.83% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.74% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.85% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.81% | 94.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.24% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.53% | 97.79% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.02% | 90.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.40% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.34% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.15% | 94.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.75% | 94.73% |
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 | 10046449 |
| LOTUS | LTS0126402 |
| wikiData | Q77513239 |