General Characteristics
| NatID | 1563 |
| Common Name | NatID_1563 |
| Molecular Formula | C33H40O19 |
| Chemical Class | Flavonoids > Flavonoid glycosides |
| Molecular Weight | 740.216 g/mol |
| Other names | 57526-56-4 |
Representations
| Smiles | C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O |
| Inchi | InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21+,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1 |
| Inchi Key | PEFASEPMJYRQBW-DQNJWZGDSA-N |
| 3D Structure |
Calculated Properties
| clogP | -2.89 |
| TPSA | 308.12 |
| HBD | 11 |
| HBA | 19 |
| Rotatable Bonds | 8 |
| Aromatic Rings | 3 |
| Heavy Atoms | 52 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 1 |
| Number of NO | 19 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10245 | 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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