General Characteristics
| NatID | 1301 |
| Common Name | NatID_1301 |
| Molecular Formula | C26H34O12 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 538.205 g/mol |
| Other names |
Representations
| Smiles | C/C=C(\C)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)[C@@]2(O)CC[C@@](C)(O)[C@H](OC(C)=O)[C@]23OC(=O)C(COC(C)=O)=C13 |
| Inchi | InChI=1S/C26H34O12/c1-8-13(2)20(30)36-18-11-24(7,37-16(5)29)25(33)10-9-23(6,32)22(35-15(4)28)26(25)19(18)17(21(31)38-26)12-34-14(3)27/h8,18,22,32-33H,9-12H2,1-7H3/b13-8+/t18-,22-,23+,24+,25-,26-/m0/s1 |
| Inchi Key | CEGRJXJXSJZKSY-PZTUUNTJSA-N |
| 3D Structure |
Calculated Properties
| clogP | 0.95 |
| TPSA | 171.96 |
| HBD | 2 |
| HBA | 12 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 0 |
| Heavy Atoms | 38 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 12 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9608 | Vernonanthura nudiflora | No | Unknown | Bardón, A., Kamiya, N. I., De Ponce De Léon, C. A., Catalán, C. A. N., Díaz, J. G., & Herz, W. (1992). Glaucolides and related sesquiterpene lactones from Vernonia nudiflora and Chrysolaena propinqua. Phytochemistry, 31(2), 609–613. https://doi.org/10.1016/0031-9422(92)90045-r |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
| Loading... | ||||