General Characteristics
| NatID | 1105 |
| Common Name | NatID_1105 |
| Molecular Formula | C22H30O5 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 374.209 g/mol |
| Other names |
Representations
| Smiles | COC(=O)/C(=C/CC/C(=C\CCc1ccoc1)C(=O)OC)CCC=C(C)C |
| Inchi | InChI=1S/C22H30O5/c1-17(2)8-5-10-19(21(23)25-3)12-7-13-20(22(24)26-4)11-6-9-18-14-15-27-16-18/h8,11-12,14-16H,5-7,9-10,13H2,1-4H3/b19-12+,20-11+ |
| Inchi Key | RHYBSUZKHZEFTF-PFTXGBMHSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.94 |
| TPSA | 65.74 |
| HBD | 0 |
| HBA | 5 |
| Rotatable Bonds | 11 |
| Aromatic Rings | 1 |
| Heavy Atoms | 27 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9264 | Baccharis megapotamica var. weirii | No | Very High | Saad, J. R., Pestchanker, M. J., & Giordano, O. S. (1987). Furanediterpenes from Baccharis thymifolia. Phytochemistry, 26(11), 3033–3035. https://doi.org/10.1016/s0031-9422(00)84587-2 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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