General Characteristics
| NatID | 187 |
| Common Name | Undefined (ref 2 b) |
| Molecular Formula | C19H21O7- |
| Chemical Class | Fatty Acyls > Fatty alcohol esters |
| Molecular Weight | 361.129 g/mol |
| Other names |
Representations
| Smiles | CC1=CC2OC(=O)C[C-]2C(OC(=O)c2ccoc2)CC2(C)OC2CC1O |
| Inchi | InChI=1S/C19H21O7/c1-10-5-14-12(6-17(21)24-14)15(25-18(22)11-3-4-23-9-11)8-19(2)16(26-19)7-13(10)20/h3-5,9,13-16,20H,6-8H2,1-2H3/q-1 |
| Inchi Key | CVXLINCXBHNUBW-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.95 |
| TPSA | 98.50 |
| HBD | 1 |
| HBA | 7 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 1 |
| Heavy Atoms | 26 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9848 | Schkuhria pinnata | No | High | Pacciaroni, A. D. V., Sosa, V. E., Espinar, L. A., & Oberti, J. C. (1995). Sesquiterpene lactones from Schkuhria pinnata. Phytochemistry, 39(1), 127–131. https://doi.org/10.1016/0031-9422(94)00914-f |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
| Loading... | ||||