General Characteristics
| NatID | 1223 |
| Common Name | NatID_1223 |
| Molecular Formula | C34H44O15 |
| Chemical Class | Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives |
| Molecular Weight | 692.268 g/mol |
| Other names |
Representations
| Smiles | COc1ccc(CCO[C@@H]2O[C@H](CO)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@H]4OC(C)(C)O[C@@H]34)[C@H]2O)cc1O |
| Inchi | InChI=1S/C34H44O15/c1-17-26(39)30-31(49-34(2,3)48-30)33(44-17)47-29-27(40)32(43-13-12-19-7-10-22(41-4)21(37)14-19)45-24(16-35)28(29)46-25(38)11-8-18-6-9-20(36)23(15-18)42-5/h6-11,14-15,17,24,26-33,35-37,39-40H,12-13,16H2,1-5H3/b11-8+/t17-,24+,26-,27+,28+,29+,30+,31+,32+,33-/m0/s1 |
| Inchi Key | HRZDRCOTFGHXBR-CGEXRWSKSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.39 |
| TPSA | 201.29 |
| HBD | 5 |
| HBA | 15 |
| Rotatable Bonds | 12 |
| Aromatic Rings | 2 |
| Heavy Atoms | 49 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 15 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9485 | 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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