General Characteristics
| NatID | 1338 |
| Common Name | NatID_1338 |
| Molecular Formula | C21H26O7 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 390.168 g/mol |
| Other names |
Representations
| Smiles | C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@]3(OC)C=C[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3 |
| Inchi | InChI=1S/C21H26O7/c1-6-12(2)18(23)27-16-10-20(4)7-8-21(25-5,28-20)14(11-22)9-15-17(16)13(3)19(24)26-15/h6-9,15-17,22H,3,10-11H2,1-2,4-5H3/b12-6-,14-9-/t15-,16-,17+,20+,21-/m1/s1 |
| Inchi Key | GYHCZNPAKRNSKG-JIYICXIZSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.97 |
| TPSA | 91.29 |
| HBD | 1 |
| HBA | 7 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 28 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9666 | Helianthus petiolaris | No | Very High | Meragelman, K. M., Espinar, L. A., & Sosa, V. E. (1998). New Sesquiterpene Lactones and Other Constituents from Helianthus petiolaris. Journal of Natural Products, 61(1), 105–107. https://doi.org/10.1021/np9701384 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
| Loading... | ||||