General Characteristics
| NatID | 1110 |
| Common Name | NatID_1110 |
| Molecular Formula | C24H32O7 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 432.215 g/mol |
| Other names |
Representations
| Smiles | COC(=O)/C(=C/CC/C(=C\CCc1ccoc1)C(=O)OC)CC/C=C(/C)COC(C)=O |
| Inchi | InChI=1S/C24H32O7/c1-18(16-31-19(2)25)8-5-10-21(23(26)28-3)12-7-13-22(24(27)29-4)11-6-9-20-14-15-30-17-20/h8,11-12,14-15,17H,5-7,9-10,13,16H2,1-4H3/b18-8-,21-12+,22-11+ |
| Inchi Key | TVIGWHYLSFDNSI-CSLVSECFSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.48 |
| TPSA | 92.04 |
| HBD | 0 |
| HBA | 7 |
| Rotatable Bonds | 13 |
| Aromatic Rings | 1 |
| Heavy Atoms | 31 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9269 | 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 |
|---|---|---|---|---|
| Loading... | ||||