General Characteristics
| NatID | 1274 |
| Common Name | NatID_1274 |
| Molecular Formula | C22H22O12 |
| Chemical Class | Flavonoids > Flavonoid glycosides |
| Molecular Weight | 478.111 g/mol |
| Other names |
Representations
| Smiles | COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O |
| Inchi | InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1 |
| Inchi Key | CQLRUIIRRZYHHS-LFXZADKFSA-N |
| 3D Structure |
Calculated Properties
| clogP | -0.24 |
| TPSA | 199.51 |
| HBD | 7 |
| HBA | 12 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 3 |
| Heavy Atoms | 34 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 1 |
| Number of NO | 12 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9566 | Aspidosperma quebracho-blanco | No | Very High | Cittadini, M. C., García-Estévez, I., Escribano-Bailón, M. T., Rivas-Gonzalo, J. C., Valentich, M. A., Repossi, G., & Soria, E. A. (2017). Modulation of Fatty Acids and Interleukin-6 in Glioma Cells by South American Tea Extracts and their Phenolic Compounds. Nutrition and Cancer, 70(2), 267–277. https://doi.org/10.1080/01635581.2018.1412484 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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