General Characteristics
| NatID | 1721 |
| Common Name | NatID_1721 |
| Molecular Formula | C17H18O5 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 302.115 g/mol |
| Other names | 1619942-26-5 |
Representations
| Smiles | C=C1[C@H]2C[C@H]2[C@@]2(C)[C@H]1CC1=C(COC(C)=O)C(=O)O[C@@]13O[C@H]32 |
| Inchi | InChI=1S/C17H18O5/c1-7-9-4-12(9)16(3)11(7)5-13-10(6-20-8(2)18)14(19)21-17(13)15(16)22-17/h9,11-12,15H,1,4-6H2,2-3H3/t9-,11+,12-,15+,16-,17-/m1/s1 |
| Inchi Key | VVTLPVPSQDPZQW-LSTZAOMBSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.73 |
| TPSA | 65.13 |
| HBD | 0 |
| HBA | 5 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 22 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10443 | 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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