General Characteristics
| NatID | 1222 |
| Common Name | NatID_1222 |
| Molecular Formula | C33H52O9 |
| Chemical Class | Prenol lipids > Terpene glycosides |
| Molecular Weight | 592.361 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/COC(C)=O)C(C)=CC[C@@H]2C1(C)C |
| Inchi | InChI=1S/C33H52O9/c1-10-19(3)30(38)42-29-24(41-31-28(37)27(36)26(35)21(5)40-31)17-33(9)23(13-11-18(2)15-16-39-22(6)34)20(4)12-14-25(33)32(29,7)8/h10,12,15,21,23-29,31,35-37H,11,13-14,16-17H2,1-9H3/b18-15+,19-10-/t21-,23+,24-,25+,26-,27+,28+,29+,31+,33-/m0/s1 |
| Inchi Key | NECBARIBANEAGM-AHILHJDLSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.39 |
| TPSA | 131.75 |
| HBD | 3 |
| HBA | 9 |
| Rotatable Bonds | 9 |
| Aromatic Rings | 0 |
| Heavy Atoms | 42 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 9 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9484 | 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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