General Characteristics
| NatID | 1136 |
| Common Name | NatID_1136 |
| Molecular Formula | C23H28O9 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 448.173 g/mol |
| Other names |
Representations
| Smiles | C=C(C)C(=O)O[C@H]1C[C@@H](C)[C@]2(OC(C)=O)CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2 |
| Inchi | InChI=1S/C23H28O9/c1-12(2)20(26)29-17-9-13(3)23(31-15(5)25)8-7-22(6,32-23)10-18-19(17)16(21(27)30-18)11-28-14(4)24/h10,13,17H,1,7-9,11H2,2-6H3/b18-10+/t13-,17+,22-,23+/m1/s1 |
| Inchi Key | QWSYWPJZCITSTK-BKYVXDIVSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.64 |
| TPSA | 114.43 |
| HBD | 0 |
| HBA | 9 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 0 |
| Heavy Atoms | 32 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 9 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9319 | Vernonanthura pinguis | No | Unknown | Borkosky, S., Bardón, A., Catalán, C. A. N., Díaz, J. G., & Herz, W. (1997). Glaucolides, hirsutinolides and other sesquiterpene lactones from Vernonanthura pinguis. Phytochemistry, 44(3), 465–470. https://doi.org/10.1016/s0031-9422(96)00481-5 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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