General Characteristics
| NatID | 1225 |
| Common Name | NatID_1225 |
| Molecular Formula | C31H40O15 |
| Chemical Class | Fatty Acyls > Fatty acyl glycosides |
| Molecular Weight | 652.237 g/mol |
| Other names |
Representations
| Smiles | CCOC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H]1OC(=O)/C=C/c1ccc(O)c(O)c1 |
| Inchi | InChI=1S/C31H40O15/c1-3-41-14-22-28(45-23(36)9-6-16-4-7-18(32)20(34)12-16)29(46-31-26(39)25(38)24(37)15(2)43-31)27(40)30(44-22)42-11-10-17-5-8-19(33)21(35)13-17/h4-9,12-13,15,22,24-35,37-40H,3,10-11,14H2,1-2H3/b9-6+/t15-,22+,24-,25+,26+,27+,28+,29+,30+,31-/m0/s1 |
| Inchi Key | CCTPKMGZZYKFGP-CNMJWYMJSA-N |
| 3D Structure |
Calculated Properties
| clogP | 0.03 |
| TPSA | 234.29 |
| HBD | 8 |
| HBA | 15 |
| Rotatable Bonds | 12 |
| Aromatic Rings | 2 |
| Heavy Atoms | 46 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 15 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9487 | 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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