General Characteristics
| NatID | 1559 |
| Common Name | NatID_1559 |
| Molecular Formula | C27H30O15 |
| Chemical Class | Flavonoids > Flavonoid glycosides |
| Molecular Weight | 594.158 g/mol |
| Other names | 17650-84-9 |
Representations
| Smiles | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |
| Inchi | InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 |
| Inchi Key | RTATXGUCZHCSNG-QHWHWDPRSA-N |
| 3D Structure |
Calculated Properties
| clogP | -1.39 |
| TPSA | 249.20 |
| HBD | 9 |
| HBA | 15 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 3 |
| Heavy Atoms | 42 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 1 |
| Number of NO | 15 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10240 | Bauhinia forficata subsp. pruinosa | No | Low | Iribarren, A. M., & Pomilio, A. B. (1983). Components of Bauhinia candicans. Journal of Natural Products, 46(5), 752–753. https://doi.org/10.1021/np50029a028 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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