General Characteristics
| NatID | 1111 |
| Common Name | NatID_1111 |
| Molecular Formula | C22H28O7 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 404.184 g/mol |
| Other names |
Representations
| Smiles | CC(=O)OC/C(C)=C\CC/C(=C\CC/C(=C\CCc1ccoc1)C(=O)O)C(=O)O |
| Inchi | InChI=1S/C22H28O7/c1-16(14-29-17(2)23)6-3-8-19(21(24)25)10-5-11-20(22(26)27)9-4-7-18-12-13-28-15-18/h6,9-10,12-13,15H,3-5,7-8,11,14H2,1-2H3,(H,24,25)(H,26,27)/b16-6-,19-10+,20-9+ |
| Inchi Key | HZACVSICXUMUFW-PNRYRWEJSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.30 |
| TPSA | 114.04 |
| HBD | 2 |
| HBA | 5 |
| Rotatable Bonds | 13 |
| Aromatic Rings | 1 |
| Heavy Atoms | 29 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9270 | 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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