General Characteristics
| NatID | 1107 |
| Common Name | NatID_1107 |
| Molecular Formula | C22H32O7 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 408.215 g/mol |
| Other names |
Representations
| Smiles | COC(=O)/C(=C/CCc1ccoc1)CC/C=C(\CC[C@H](O)C(C)(C)O)C(=O)OC |
| Inchi | InChI=1S/C22H32O7/c1-22(2,26)19(23)12-11-18(21(25)28-4)10-6-9-17(20(24)27-3)8-5-7-16-13-14-29-15-16/h8,10,13-15,19,23,26H,5-7,9,11-12H2,1-4H3/b17-8+,18-10+/t19-/m0/s1 |
| Inchi Key | WILPRVDBMLKDJM-UAXKEHNXSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.10 |
| TPSA | 106.20 |
| HBD | 2 |
| HBA | 7 |
| Rotatable Bonds | 12 |
| Aromatic Rings | 1 |
| Heavy Atoms | 29 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9266 | 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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