General Characteristics
| NatID | 1224 |
| Common Name | NatID_1224 |
| Molecular Formula | C24H32O13 |
| Chemical Class | Prenol lipids > Terpene glycosides |
| Molecular Weight | 528.184 g/mol |
| Other names |
Representations
| Smiles | CC(=O)OC[C@H]1O[C@@H](O[C@H]2OC=C(C(=O)O)[C@@H]3CC[C@H](C)[C@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |
| Inchi | InChI=1S/C24H32O13/c1-10-6-7-15-16(22(29)30)8-32-23(18(10)15)37-24-21(35-14(5)28)20(34-13(4)27)19(33-12(3)26)17(36-24)9-31-11(2)25/h8,10,15,17-21,23-24H,6-7,9H2,1-5H3,(H,29,30)/t10-,15-,17+,18-,19+,20-,21+,23+,24-/m0/s1 |
| Inchi Key | HFOBQUGXWUWGIR-OGWMXDEMSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.07 |
| TPSA | 170.19 |
| HBD | 1 |
| HBA | 12 |
| Rotatable Bonds | 8 |
| Aromatic Rings | 0 |
| Heavy Atoms | 37 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 13 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9486 | 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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