General Characteristics
| NatID | 636 |
| Common Name | per-O-acetyl-6-epi-catalpol |
| Molecular Formula | C25H32O15 |
| Chemical Class | Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| Molecular Weight | 572.174 g/mol |
| Other names |
Representations
| Smiles | CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@@H]3OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |
| Inchi | InChI=1S/C25H32O15/c1-10(27)33-8-16-19(35-12(3)29)20(36-13(4)30)21(37-14(5)31)24(38-16)39-23-17-15(6-7-32-23)18(34-11(2)28)22-25(17,9-26)40-22/h6-7,15-24,26H,8-9H2,1-5H3/t15-,16-,17-,18-,19-,20+,21-,22+,23+,24+,25-/m1/s1 |
| Inchi Key | FYZWCLIIJINOQQ-JDXIVIJHSA-N |
| 3D Structure |
Calculated Properties
| clogP | -0.74 |
| TPSA | 191.95 |
| HBD | 1 |
| HBA | 15 |
| Rotatable Bonds | 9 |
| Aromatic Rings | 0 |
| Heavy Atoms | 40 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 15 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9279 | 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... | ||||