General Characteristics
| NatID | 1716 |
| Common Name | NatID_1716 |
| Molecular Formula | C21H32O9 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 428.205 g/mol |
| Other names | 100228-52-2 |
Representations
| Smiles | C=C1C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12 |
| Inchi | InChI=1S/C21H32O9/c1-7-4-11(23)15-9(3)20(27)30-19(15)14-8(2)12(5-10(7)14)28-21-18(26)17(25)16(24)13(6-22)29-21/h8-19,21-26H,1,4-6H2,2-3H3/t8-,9+,10+,11+,12+,13-,14+,15-,16-,17+,18-,19-,21-/m1/s1 |
| Inchi Key | FHJCIEPIVAMXRP-WCRLOTECSA-N |
| 3D Structure |
Calculated Properties
| clogP | -1.06 |
| TPSA | 145.91 |
| HBD | 5 |
| HBA | 9 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 30 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 9 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10438 | Hyalis argentea var. latisquama | No | Low | Fernández, L. R., Butassi, E., Svetaz, L., Zacchino, S. A., Palermo, J. A., & Sánchez, M. (2014). Antifungal Terpenoids from Hyalis argentea var. latisquama. Journal of Natural Products, 77(7), 1579–1585. https://doi.org/10.1021/np500032u |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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