4-Chloro-3,7-dihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-9-oxa-14,15,16-trithia-10,18-diazatetracyclo[10.4.2.01,10.03,8]octadec-5-ene-11,17-dione
| Internal ID | 5e024abd-8e8a-4184-b424-d015163fe39b |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 4-chloro-3,7-dihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-9-oxa-14,15,16-trithia-10,18-diazatetracyclo[10.4.2.01,10.03,8]octadec-5-ene-11,17-dione |
| SMILES (Canonical) | COC1=C(C(=C(C=C1)C2C3C(=O)N4C(CC5(C(C=CC(C5O4)O)Cl)O)(C(=O)N3)SSS2)O)OC |
| SMILES (Isomeric) | COC1=C(C(=C(C=C1)C2C3C(=O)N4C(CC5(C(C=CC(C5O4)O)Cl)O)(C(=O)N3)SSS2)O)OC |
| InChI | InChI=1S/C20H21ClN2O8S3/c1-29-10-5-3-8(13(25)14(10)30-2)15-12-17(26)23-20(18(27)22-12,33-34-32-15)7-19(28)11(21)6-4-9(24)16(19)31-23/h3-6,9,11-12,15-16,24-25,28H,7H2,1-2H3,(H,22,27) |
| InChI Key | TXXAZKKOCSTFPI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H21ClN2O8S3 |
| Molecular Weight | 549.00 g/mol |
| Exact Mass | 548.0148568 g/mol |
| Topological Polar Surface Area (TPSA) | 214.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of 4-Chloro-3,7-dihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-9-oxa-14,15,16-trithia-10,18-diazatetracyclo[10.4.2.01,10.03,8]octadec-5-ene-11,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3baf3ff0-8631-11ee-abdc-cd70a9fbff86.jpg "2D Structure of 4-Chloro-3,7-dihydroxy-13-(2-hydroxy-3,4-dimethoxyphenyl)-9-oxa-14,15,16-trithia-10,18-diazatetracyclo[10.4.2.01,10.03,8]octadec-5-ene-11,17-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.84% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.55% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.48% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.27% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.52% | 95.56% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 92.70% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.41% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.03% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.70% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.97% | 92.88% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.82% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.70% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.47% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.22% | 99.23% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.64% | 90.20% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.42% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.59% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.36% | 96.77% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.37% | 99.15% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.15% | 96.90% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.79% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.70% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.21% | 97.14% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 81.13% | 98.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.11% | 94.75% |
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 | 163064636 |
| LOTUS | LTS0202576 |
| wikiData | Q104197939 |