General Characteristics
| NatID | 1611 |
| Common Name | NatID_1611 |
| Molecular Formula | C21H20O11 |
| Chemical Class | Flavonoids > Flavonoid glycosides |
| Molecular Weight | 448.101 g/mol |
| Other names | 522-12-3 |
Representations
| Smiles | C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O |
| Inchi | InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 |
| Inchi Key | OXGUCUVFOIWWQJ-HQBVPOQASA-N |
| 3D Structure |
Calculated Properties
| clogP | 0.49 |
| TPSA | 190.28 |
| HBD | 7 |
| HBA | 11 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 3 |
| Heavy Atoms | 32 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 1 |
| Number of NO | 11 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10304 | Senecio viravira | No | Low | Jares, E., & Pomilio, A. B. (1987). Pyrrolizidine Alkaloids and Other Components of Senecio vira-vira. Journal of Natural Products, 50(3), 514–514. https://doi.org/10.1021/np50051a034 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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