General Characteristics
| NatID | 167 |
| Common Name | Secochiliolide Acid |
| Molecular Formula | C20H26O5 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 346.178 g/mol |
| Other names |
Representations
| Smiles | CC(C)=C1CC[C@@H](C)[C@]2(C[C@@H](c3ccoc3)OC2=O)[C@H]1CCC(=O)O |
| Inchi | InChI=1S/C20H26O5/c1-12(2)15-5-4-13(3)20(16(15)6-7-18(21)22)10-17(25-19(20)23)14-8-9-24-11-14/h8-9,11,13,16-17H,4-7,10H2,1-3H3,(H,21,22)/t13-,16+,17+,20-/m1/s1 |
| Inchi Key | HXQMNSQWUMHREA-LKCJXIOFSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.50 |
| TPSA | 76.74 |
| HBD | 1 |
| HBA | 4 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 1 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9360 | Nardophyllum bryoides | No | Very High | Sánchez, M., Mazzuca, M., Veloso, M. J., Fernández, L. R., Siless, G., Puricelli, L., & Palermo, J. A. (2010). Cytotoxic terpenoids from Nardophyllum bryoides. Phytochemistry, 71(11–12), 1395–1399. https://doi.org/10.1016/j.phytochem.2010.04.019 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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