General Characteristics
| NatID | 1347 |
| Common Name | NatID_1347 |
| Molecular Formula | C25H32O7 |
| Chemical Class | Organooxygen compounds > Carbonyl compounds |
| Molecular Weight | 444.215 g/mol |
| Other names |
Representations
| Smiles | CCc1oc(=O)c(Cc2c(O)c(CC=C(C)C)c(O)c(C(=O)[C@@H](C)CC)c2O)c(O)c1C |
| Inchi | InChI=1S/C25H32O7/c1-7-13(5)20(26)19-23(29)15(10-9-12(3)4)22(28)16(24(19)30)11-17-21(27)14(6)18(8-2)32-25(17)31/h9,13,27-30H,7-8,10-11H2,1-6H3/t13-/m0/s1 |
| Inchi Key | DLHQNTDXVXYMRV-ZDUSSCGKSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.66 |
| TPSA | 128.20 |
| HBD | 4 |
| HBA | 7 |
| Rotatable Bonds | 8 |
| Aromatic Rings | 2 |
| Heavy Atoms | 32 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9706 | Achyrocline satureioides | No | Very High | Joray, M., del Rollán, M., Ruiz, G., Palacios, S., & Carpinella, M. (2010). Antibacterial Activity of Extracts from Plants of Central Argentina—Isolation of an Active Principle fromAchyrocline satureioides. Planta Medica, 77(01), 95–100. https://doi.org/10.1055/s-0030-1250133 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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