General Characteristics
| NatID | 1226 |
| Common Name | NatID_1226 |
| Molecular Formula | C32H40O15 |
| Chemical Class | Fatty Acyls > Fatty acyl glycosides |
| Molecular Weight | 664.237 g/mol |
| Other names |
Representations
| Smiles | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O |
| Inchi | InChI=1S/C32H40O15/c1-15-24(39)28-29(47-32(2,3)46-28)31(42-15)45-27-25(40)30(41-11-10-17-5-8-19(35)21(37)13-17)43-22(14-33)26(27)44-23(38)9-6-16-4-7-18(34)20(36)12-16/h4-9,12-13,15,22,24-31,33-37,39-40H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24-,25+,26+,27+,28+,29+,30+,31-/m0/s1 |
| Inchi Key | GVOLCEQDNIFLSO-CNMJWYMJSA-N |
| 3D Structure |
Calculated Properties
| clogP | 0.78 |
| TPSA | 223.29 |
| HBD | 7 |
| HBA | 15 |
| Rotatable Bonds | 10 |
| Aromatic Rings | 2 |
| Heavy Atoms | 47 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 15 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9488 | Nepeta cataria | No | Unknown | Garro, H. A., Bruna-Haupt, E., Cianchino, V., Malizia, F., Favier, S., Menacho-Márquez, M., Cifuente, D., Fernández, C. O., & Pungitore, C. R. (2020). Verbascoside, synthetic derivatives and other glycosides from Argentinian native plant species as potential antitumoral agents. Natural Product Research, 35(22), 4703–4708. https://doi.org/10.1080/14786419.2019.1710701 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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