General Characteristics
| NatID | 1030 |
| Common Name | NatID_1030 |
| Molecular Formula | C17H22O4 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 290.152 g/mol |
| Other names |
Representations
| Smiles | CC(=O)O[C@H]1CC[C@H]2C(=O)c3occ(C)c3C[C@]2(C)[C@H]1C |
| Inchi | InChI=1S/C17H22O4/c1-9-8-20-16-12(9)7-17(4)10(2)14(21-11(3)18)6-5-13(17)15(16)19/h8,10,13-14H,5-7H2,1-4H3/t10-,13-,14-,17+/m0/s1 |
| Inchi Key | DNRRDPVILZFATO-KCGLVANISA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.31 |
| TPSA | 56.51 |
| HBD | 0 |
| HBA | 4 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 1 |
| Heavy Atoms | 21 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9155 | Senecio neaei var. incisus | No | Unknown | Pestchanker, M. J., Tonn, C. E., Rossomando, P. C., Giordano, O. S., & Guerreiro, E. (1996). Chemical Differences Between the NewSenecio hualtaranensisand the Closely RelatedS. Fabrisii. Sesquiterpenes and Pyrrolizidine Alkaloids in Three Further Species. Natural Product Letters, 8(1), 33–38. https://doi.org/10.1080/10575639608043236 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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