General Characteristics
| NatID | 634 |
| Common Name | per-O-acetyl-aerbascoside |
| Molecular Formula | C47H54O24 |
| Chemical Class | Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives |
| Molecular Weight | 1002.301 g/mol |
| Other names |
Representations
| Smiles | CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(OC(C)=O)c(OC(C)=O)c2)[C@H](OC(C)=O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]1OC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1 |
| Inchi | InChI=1S/C47H54O24/c1-22-40(65-28(7)53)42(66-29(8)54)45(68-31(10)56)47(60-22)71-43-41(70-39(57)16-13-32-11-14-34(61-24(3)49)36(19-32)63-26(5)51)38(21-59-23(2)48)69-46(44(43)67-30(9)55)58-18-17-33-12-15-35(62-25(4)50)37(20-33)64-27(6)52/h11-16,19-20,22,38,40-47H,17-18,21H2,1-10H3/b16-13+/t22-,38+,40-,41+,42+,43-,44+,45+,46+,47-/m0/s1 |
| Inchi Key | JQWLTUXXXNYBQJ-IZPHFZRUSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.72 |
| TPSA | 299.92 |
| HBD | 0 |
| HBA | 24 |
| Rotatable Bonds | 19 |
| Aromatic Rings | 2 |
| Heavy Atoms | 71 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 24 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9280 | Buddleja cordobensis | No | Very High | Garro, H. A., García, C., Martín, V. S., Tonn, C. E., & Pungitore, C. R. (2015). A new iridoid, verbascoside and derivatives with inhibitory activity against Taq DNA polymerase. Bioorganic & Medicinal Chemistry Letters, 25(4), 914–918. https://doi.org/10.1016/j.bmcl.2014.12.052 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
| Loading... | ||||