General Characteristics
| NatID | 1645 |
| Common Name | NatID_1645 |
| Molecular Formula | C20H32O2 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 304.240 g/mol |
| Other names | 1282042-37-8 |
Representations
| Smiles | CC1=CC(=O)[C@@H]2[C@@H](C)CC[C@H]3[C@@H](C(C)C)CC[C@]3(C)C[C@@]12O |
| Inchi | InChI=1S/C20H32O2/c1-12(2)15-8-9-19(5)11-20(22)14(4)10-17(21)18(20)13(3)6-7-16(15)19/h10,12-13,15-16,18,22H,6-9,11H2,1-5H3/t13-,15+,16-,18-,19+,20+/m0/s1 |
| Inchi Key | DJXIIUFLBYBOFZ-IKSQAYNDSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.37 |
| TPSA | 37.30 |
| HBD | 1 |
| HBA | 2 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 22 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 2 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10343 | Porella chilensis | No | Low | 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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