(1R,3S,5S,8S,9S,13S,14R)-8-hydroxy-14-(2-hydroxy-3,4-dimethoxyphenyl)-4,10-dioxa-15,16-dithia-11,18-diazapentacyclo[11.3.2.01,11.03,5.03,9]octadec-6-ene-12,17-dione
| Internal ID | b80bb3fc-bfb8-41c6-920f-95ac265412f7 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | (1R,3S,5S,8S,9S,13S,14R)-8-hydroxy-14-(2-hydroxy-3,4-dimethoxyphenyl)-4,10-dioxa-15,16-dithia-11,18-diazapentacyclo[11.3.2.01,11.03,5.03,9]octadec-6-ene-12,17-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H20N2O8S2/c1-27-10-5-3-8(13(24)14(10)28-2)15-12-17(25)22-20(32-31-15,18(26)21-12)7-19-11(29-19)6-4-9(23)16(19)30-22/h3-6,9,11-12,15-16,23-24H,7H2,1-2H3,(H,21,26)/t9-,11-,12+,15+,16-,19-,20+/m0/s1 |
| InChI Key | VZUFPCHAVLFFAY-LESOSWKESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H20N2O8S2 |
| Molecular Weight | 480.50 g/mol |
| Exact Mass | 480.06610795 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of (1R,3S,5S,8S,9S,13S,14R)-8-hydroxy-14-(2-hydroxy-3,4-dimethoxyphenyl)-4,10-dioxa-15,16-dithia-11,18-diazapentacyclo[11.3.2.01,11.03,5.03,9]octadec-6-ene-12,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/074cee50-85b5-11ee-8f49-0b967edac89e.jpg "2D Structure of (1R,3S,5S,8S,9S,13S,14R)-8-hydroxy-14-(2-hydroxy-3,4-dimethoxyphenyl)-4,10-dioxa-15,16-dithia-11,18-diazapentacyclo[11.3.2.01,11.03,5.03,9]octadec-6-ene-12,17-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.18% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.62% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.42% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.71% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.49% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.62% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.42% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.92% | 89.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 90.80% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.45% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.01% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.94% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.74% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.94% | 86.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.31% | 92.88% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.57% | 99.15% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.87% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.62% | 90.71% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 82.50% | 96.76% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.27% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.26% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.12% | 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 | 162914741 |
| LOTUS | LTS0208743 |
| wikiData | Q105299994 |