General Characteristics
| NatID | 1261 |
| Common Name | NatID_1261 |
| Molecular Formula | C20H28O3 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 316.204 g/mol |
| Other names |
Representations
| Smiles | C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1CC[C@]13C=C(C=O)[C@H](CC[C@H]21)C3 |
| Inchi | InChI=1S/C20H28O3/c1-18-7-3-8-19(2,17(22)23)15(18)6-9-20-10-13(4-5-16(18)20)14(11-20)12-21/h11-13,15-16H,3-10H2,1-2H3,(H,22,23)/t13-,15+,16-,18-,19-,20+/m1/s1 |
| Inchi Key | DIURMAFIAYOVGU-SZBXVYAMSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.22 |
| TPSA | 54.37 |
| HBD | 1 |
| HBA | 2 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 23 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9551 | Disynaphia multicrenulata | No | Very High | de Gutierrez, A. N., Bardón, A., Catalán, C. A. N., Gedris, T. B., & Herz, W. (2001). Sesquiterpene lactones and other constituents of Disynaphia multicrenulata from Argentina. Biochemical Systematics and Ecology, 29(6), 633–647. https://doi.org/10.1016/s0305-1978(00)00092-2 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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