General Characteristics
| NatID | 1227 |
| Common Name | NatID_1227 |
| Molecular Formula | C31H50O8 |
| Chemical Class | Prenol lipids > Terpene glycosides |
| Molecular Weight | 550.351 g/mol |
| Other names |
Representations
| Smiles | C/C=C(/C)C(=O)O[C@@H]1[C@@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C[C@@]2(C)[C@H](CC/C(C)=C/CO)C(C)=CC[C@@H]2C1(C)C |
| Inchi | InChI=1S/C31H50O8/c1-9-18(3)28(36)39-27-22(38-29-26(35)25(34)24(33)20(5)37-29)16-31(8)21(12-10-17(2)14-15-32)19(4)11-13-23(31)30(27,6)7/h9,11,14,20-27,29,32-35H,10,12-13,15-16H2,1-8H3/b17-14+,18-9-/t20-,21+,22-,23+,24-,25+,26+,27+,29+,31-/m0/s1 |
| Inchi Key | ABAMJPLUWDIGKU-LDRUOLDHSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.81 |
| TPSA | 125.68 |
| HBD | 4 |
| HBA | 8 |
| Rotatable Bonds | 8 |
| Aromatic Rings | 0 |
| Heavy Atoms | 39 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9489 | 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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