General Characteristics
| NatID | 54 |
| Common Name | Undefined (C2) |
| Molecular Formula | C19H24O6 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 348.157 g/mol |
| Other names |
Representations
| Smiles | C=C(C)C(=O)O[C@H]1CC(CO)=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]12 |
| Inchi | InChI=1S/C19H24O6/c1-10(2)17(21)23-13-8-12(9-20)6-5-7-19(4)16(25-19)15-14(13)11(3)18(22)24-15/h6,13-16,20H,1,3,5,7-9H2,2,4H3/t13-,14-,15-,16+,19+/m0/s1 |
| Inchi Key | AFQQBXILQNQSCA-XHWCBRGXSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.83 |
| TPSA | 85.36 |
| HBD | 1 |
| HBA | 6 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9794 | Dimerostemma aspilioides | No | High | Silva, G. L., Gil, R. R., Sosa, V. E., & Suárez, A. R. (1992). Structural and conformation analysis of sesquiterpene lactones by proton nuclear magnetic resonance. Phytochemical Analysis, 3(6), 258–262. https://doi.org/10.1002/pca.2800030605 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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