General Characteristics
| NatID | 654 |
| Common Name | (10αH)-1α-hydroxy-6β-(propanoyloxy)furanoeremophilan-9-one |
| Molecular Formula | C18H24O5 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 320.162 g/mol |
| Other names | 1α-hydroxy-6β-propionyloxy-9-oxo-1OαH-furanoeremophilane |
Representations
| Smiles | CCC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@H]2[C@@H](O)CC[C@H](C)[C@@]12C |
| Inchi | InChI=1S/C18H24O5/c1-5-12(20)23-17-13-9(2)8-22-16(13)15(21)14-11(19)7-6-10(3)18(14,17)4/h8,10-11,14,17,19H,5-7H2,1-4H3/t10-,11-,14-,17+,18+/m0/s1 |
| Inchi Key | RAACSEOQLZLKQJ-LGQNPDNSSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.19 |
| TPSA | 76.74 |
| HBD | 1 |
| HBA | 5 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 1 |
| Heavy Atoms | 23 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9154 | 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 |
| 9523 | Senecio santelisis | No | Very High | Arias Cassará, M. L., Borkosky, S. A., Sierra, M. G., Bardón, A., & Ybarra, M. I. (2010). Two New Furanoeremophilanes from Senecio santelisis. Chemistry & Biodiversity, 7(7), 1745–1753. https://doi.org/10.1002/cbdv.200900080 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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