2-[3,4-dihydroxy-2,5-bis(2-hydroxyethylsulfanyl)phenyl]-3,4-dihydro-2H-chromene-3,5,7-triol
| Internal ID | 7d01037c-0bac-4521-b336-c9d42869d1c9 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > Catechins |
| IUPAC Name | 2-[3,4-dihydroxy-2,5-bis(2-hydroxyethylsulfanyl)phenyl]-3,4-dihydro-2H-chromene-3,5,7-triol |
| SMILES (Canonical) | C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3SCCO)O)O)SCCO)O |
| SMILES (Isomeric) | C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3SCCO)O)O)SCCO)O |
| InChI | InChI=1S/C19H22O8S2/c20-1-3-28-15-8-11(19(29-4-2-21)17(26)16(15)25)18-13(24)7-10-12(23)5-9(22)6-14(10)27-18/h5-6,8,13,18,20-26H,1-4,7H2 |
| InChI Key | ZGZOSTCDSSLONQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O8S2 |
| Molecular Weight | 442.50 g/mol |
| Exact Mass | 442.07561000 g/mol |
| Topological Polar Surface Area (TPSA) | 201.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of 2-[3,4-dihydroxy-2,5-bis(2-hydroxyethylsulfanyl)phenyl]-3,4-dihydro-2H-chromene-3,5,7-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2-34-dihydroxy-25-bis2-hydroxyethylsulfanylphenyl-34-dihydro-2h-chromene-357-triol.jpg "2D Structure of 2-[3,4-dihydroxy-2,5-bis(2-hydroxyethylsulfanyl)phenyl]-3,4-dihydro-2H-chromene-3,5,7-triol")
| 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 | 99.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.95% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.35% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.65% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.72% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.10% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.18% | 99.17% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.73% | 95.83% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.67% | 94.45% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 80.65% | 95.55% |
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.
| Acacia acuminata |
| Brassica napus |
| Calendula officinalis |
| Celastrus orbiculatus |
| Citrus maxima |
| Diospyros kaki |
| Lonicera japonica |
| Rhododendron mucronatum |
| Rosa villosa |
| PubChem | 56630044 |
| LOTUS | LTS0022128 |
| wikiData | Q105201343 |