General Characteristics
| NatID | 1145 |
| Common Name | NatID_1145 |
| Molecular Formula | C19H24O9 |
| Chemical Class | Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| Molecular Weight | 396.142 g/mol |
| Other names |
Representations
| Smiles | CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@](O)(O3)[C@](C)(O)C[C@@H]2OC(C)=O)OC1=O |
| Inchi | InChI=1S/C19H24O9/c1-10(20)25-9-12-15-13(27-16(12)22)7-17(3)5-6-19(24,28-17)18(4,23)8-14(15)26-11(2)21/h7,14,23-24H,5-6,8-9H2,1-4H3/b13-7+/t14-,17+,18+,19-/m0/s1 |
| Inchi Key | GSADBENAXUTZTK-ICOWNEGPSA-N |
| 3D Structure |
Calculated Properties
| clogP | 0.63 |
| TPSA | 128.59 |
| HBD | 2 |
| HBA | 9 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 28 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 9 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9341 | Baccharis scandens | No | Unknown | Borkosky, S., Valdés, D. A., Bardón, A., Díaz, J. G., & Herz, W. (1996). Sesquiterpene lactones and other constituents of eirmocephala megaphylla and Cyrtocymura cincta. Phytochemistry, 42(6), 1637–1639. https://doi.org/10.1016/0031-9422(96)82943-8 |
| 9609 | 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 |
|---|---|---|---|---|
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