General Characteristics
| NatID | 1373 |
| Common Name | NatID_1373 |
| Molecular Formula | C15H20O3 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 248.141 g/mol |
| Other names |
Representations
| Smiles | CC1=C2C[C@@H]3O[C@]3(C)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1 |
| Inchi | InChI=1S/C15H20O3/c1-7-4-5-9-8(2)14(16)17-13(9)12-10(7)6-11-15(12,3)18-11/h8-9,11-13H,4-6H2,1-3H3/t8-,9-,11-,12-,13-,15-/m0/s1 |
| Inchi Key | WLJBKCYEKTZMBW-RLWBLTEGSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.45 |
| TPSA | 38.83 |
| HBD | 0 |
| HBA | 3 |
| Rotatable Bonds | 0 |
| Aromatic Rings | 0 |
| Heavy Atoms | 18 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9797 | 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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