General Characteristics
| NatID | 407 |
| Common Name | Undefined (compound 1) |
| Molecular Formula | C18H28O2 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 276.209 g/mol |
| Other names |
Representations
| Smiles | CC1=CC(=O)[C@@H]2CC[C@H]3[C@@H](C(C)C)CC[C@]3(C)C[C@@]12O |
| Inchi | InChI=1S/C18H28O2/c1-11(2)13-7-8-17(4)10-18(20)12(3)9-16(19)15(18)6-5-14(13)17/h9,11,13-15,20H,5-8,10H2,1-4H3/t13-,14+,15+,17-,18-/m1/s1 |
| Inchi Key | UMPDEPBCLAZIAI-MISMHTLLSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.74 |
| TPSA | 37.30 |
| HBD | 1 |
| HBA | 2 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 20 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 2 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9839 | Porella chilensis | No | High | Gilabert, M., Ramos, A. N., Schiavone, M. M., Arena, M. E., & Bardón, A. (2011). Bioactive Sesqui- and Diterpenoids from the Argentine LiverwortPorella chilensis. Journal of Natural Products, 74(4), 574–579. https://doi.org/10.1021/np100472d |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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