General Characteristics
| NatID | 1128 |
| Common Name | NatID_1128 |
| Molecular Formula | C21H26O8 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 406.163 g/mol |
| Other names |
Representations
| Smiles | C=C(C)C(=O)O[C@H]1C[C@@]2(C)O[C@@H]2CC[C@@](C)(O)/C=C2/OC(=O)C(COC(C)=O)=C21 |
| Inchi | InChI=1S/C21H26O8/c1-11(2)18(23)27-15-9-21(5)16(29-21)6-7-20(4,25)8-14-17(15)13(19(24)28-14)10-26-12(3)22/h8,15-16,25H,1,6-7,9-10H2,2-5H3/b14-8+/t15-,16+,20+,21+/m0/s1 |
| Inchi Key | OUILZDWHSCZVKI-ORUUQODXSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.87 |
| TPSA | 111.66 |
| HBD | 1 |
| HBA | 8 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 29 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9311 | 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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