General Characteristics
| NatID | 1406 |
| Common Name | NatID_1406 |
| Molecular Formula | C21H28O5 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 360.194 g/mol |
| Other names |
Representations
| Smiles | C/C=C(\C)C(=O)CO[C@@H]1c2c(C)coc2C(=O)[C@@H]2[C@@H](O)CC[C@H](C)[C@@]12C |
| Inchi | InChI=1S/C21H28O5/c1-6-11(2)15(23)10-26-20-16-12(3)9-25-19(16)18(24)17-14(22)8-7-13(4)21(17,20)5/h6,9,13-14,17,20,22H,7-8,10H2,1-5H3/b11-6+/t13-,14-,17-,20+,21+/m0/s1 |
| Inchi Key | NWGATPYCDHWUEZ-OCQNMITQSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.79 |
| TPSA | 76.74 |
| HBD | 1 |
| HBA | 5 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 1 |
| Heavy Atoms | 26 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10027 | Senecio filaginoides | No | Unknown | de Salmeron, M., Kavka, J., & Giordano, O. (1983). Furanoeremophilanes inSenecio filaginoidesandS. pinnatus. Planta Medica, 47(04), 221–223. https://doi.org/10.1055/s-2007-969991 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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