General Characteristics
| NatID | 1607 |
| Common Name | NatID_1607 |
| Molecular Formula | C28H32O16 |
| Chemical Class | Flavonoids > Flavonoid glycosides |
| Molecular Weight | 624.169 g/mol |
| Other names | 107740-46-5 |
Representations
| Smiles | COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O |
| Inchi | InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19-,21+,22-,23+,24+,27+,28-/m0/s1 |
| Inchi Key | UIDGLYUNOUKLBM-ZLADREHTSA-N |
| 3D Structure |
Calculated Properties
| clogP | -1.38 |
| TPSA | 258.43 |
| HBD | 9 |
| HBA | 16 |
| Rotatable Bonds | 7 |
| Aromatic Rings | 3 |
| Heavy Atoms | 44 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 1 |
| Number of NO | 16 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10297 | 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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