General Characteristics
| NatID | 1726 |
| Common Name | NatID_1726 |
| Molecular Formula | C20H28O4 |
| Chemical Class | Lactones > Delta valerolactones |
| Molecular Weight | 332.199 g/mol |
| Other names | 188296-25-5 |
Representations
| Smiles | C=C1C(=O)O[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3 |
| Inchi | InChI=1S/C20H28O4/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)24-16(12)21/h13-15H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,18-,19-,20-/m1/s1 |
| Inchi Key | OWGIPADQEWDBDL-SUIOEDAWSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.95 |
| TPSA | 63.60 |
| HBD | 1 |
| HBA | 3 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 24 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10448 | 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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