General Characteristics
| NatID | 1377 |
| Common Name | NatID_1377 |
| Molecular Formula | C23H30O8 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 434.194 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)CC[C@@H](OC(=O)/C(=C/CO)CO)C12 |
| Inchi | InChI=1S/C23H30O8/c1-13-5-7-18(29-16(4)26)14(2)11-20-21(15(3)22(27)31-20)19(8-6-13)30-23(28)17(12-25)9-10-24/h5,9,11,18-21,24-25H,3,6-8,10,12H2,1-2,4H3/b13-5+,14-11-,17-9+/t18-,19+,20+,21?/m0/s1 |
| Inchi Key | PEIXHYMEHSIIPK-CSRHVRQCSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.92 |
| TPSA | 119.36 |
| HBD | 2 |
| HBA | 8 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 0 |
| Heavy Atoms | 31 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9843 | 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 |
|---|---|---|---|---|
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