General Characteristics
| NatID | 1104 |
| Common Name | NatID_1104 |
| Molecular Formula | C20H26O5 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 346.178 g/mol |
| Other names |
Representations
| Smiles | CC(C)=CCC/C(=C\CC/C(=C\CCc1ccoc1)C(=O)O)C(=O)O |
| Inchi | InChI=1S/C20H26O5/c1-15(2)6-3-8-17(19(21)22)10-5-11-18(20(23)24)9-4-7-16-12-13-25-14-16/h6,9-10,12-14H,3-5,7-8,11H2,1-2H3,(H,21,22)(H,23,24)/b17-10+,18-9+ |
| Inchi Key | QZDPUYWKZQBXTJ-SCNFBCNRSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.76 |
| TPSA | 87.74 |
| HBD | 2 |
| HBA | 3 |
| Rotatable Bonds | 11 |
| Aromatic Rings | 1 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9263 | 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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