General Characteristics
| NatID | 1172 |
| Common Name | NatID_1172 |
| Molecular Formula | C17H26O11 |
| Chemical Class | Prenol lipids > Terpene glycosides |
| Molecular Weight | 406.148 g/mol |
| Other names |
Representations
| Smiles | CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 |
| Inchi | InChI=1S/C17H26O11/c1-7(19)28-16(2)5-9(20)17(24)3-4-25-15(13(16)17)27-14-12(23)11(22)10(21)8(6-18)26-14/h3-4,8-15,18,20-24H,5-6H2,1-2H3/t8-,9-,10-,11+,12-,13-,14+,15+,16+,17-/m1/s1 |
| Inchi Key | CAFTUQNGDROXEZ-XBDCZORHSA-N |
| 3D Structure |
Calculated Properties
| clogP | -2.89 |
| TPSA | 175.37 |
| HBD | 6 |
| HBA | 11 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 28 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 11 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9408 | Buddleja cordobensis | No | Very High | Pungitore, C. R., Ayub, M. J., García, M., Borkowski, E. J., Sosa, M. E., Ciuffo, G., Giordano, O. S., & Tonn, C. E. (2004). Iridoids As Allelochemicals and DNA Polymerase Inhibitors⊥. Journal of Natural Products, 67(3), 357–361. https://doi.org/10.1021/np030238b |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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