General Characteristics
| NatID | 980 |
| Common Name | NatID_980 |
| Molecular Formula | C22H28O8 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 420.178 g/mol |
| Other names | 56679-19-7 |
Representations
| Smiles | C=C1C(=O)O[C@@H]2/C=C(/CO)CC/C=C(/C=O)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)CC)[C@@H]12 |
| Inchi | InChI=1S/C22H28O8/c1-5-12(2)21(26)30-20-18-13(3)22(27)29-17(18)9-15(10-23)7-6-8-16(11-24)19(20)28-14(4)25/h8-9,11-12,17-20,23H,3,5-7,10H2,1-2,4H3/b15-9+,16-8-/t12?,17-,18+,19+,20+/m1/s1 |
| Inchi Key | YRUNQVZUGKDPML-ACCHNDGUSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.81 |
| TPSA | 116.20 |
| HBD | 1 |
| HBA | 8 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 0 |
| Heavy Atoms | 30 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9076 | Acanthospermum hispidum | No | Very High | Arena, M. E., Cartagena, E., Gobbato, N., Baigori, M., Valdez, J. C., & Bardon, A. (2010). In vivo and in vitro antibacterial activity of acanthospermal B, a sesquiterpene lactone isolated from Acanthospermum hispidum. Phytotherapy Research, 25(4), 597–602. https://doi.org/10.1002/ptr.3300 Cartagena, E., Bardón, A., Catalán, C. A. N., de Hernández, Z. N. J., Hernández, L. R., & Joseph-Nathan, P. (2000). Germacranolides and a New Type of Guaianolide from Acanthospermum hispidum. Journal of Natural Products, 63(10), 1323–1328. https://doi.org/10.1021/np9905057 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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