General Characteristics
| NatID | 1186 |
| Common Name | NatID_1186 |
| Molecular Formula | C24H32O9 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 464.205 g/mol |
| Other names |
Representations
| Smiles | CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CCC[C@]2(O)CO |
| Inchi | InChI=1S/C24H32O9/c1-14-9-20(32-16(3)27)24(13-31-15(2)26)19(5-4-7-22(24,29)12-25)23(14)10-18(33-21(23)28)17-6-8-30-11-17/h6,8,11,14,18-20,25,29H,4-5,7,9-10,12-13H2,1-3H3/t14-,18+,19-,20+,22+,23-,24+/m1/s1 |
| Inchi Key | QPUCGJQSCGETTO-KOXRQUKKSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.30 |
| TPSA | 132.50 |
| HBD | 2 |
| HBA | 9 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 1 |
| Heavy Atoms | 33 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 9 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9439 | Baccharis spicata | No | Very High | Gallardo, O. V., Tonn, C. E., Nieto, M., Morales, G. B., & Giordano, O. S. (1996). BioactiveNeo-Clerodane Diterpenoids TowardTenebrio MolitorLarvae fromTeucrium nudicauleH. andBaccharis spicata(Lam.) Beill. Natural Product Letters, 8(3), 189–197. https://doi.org/10.1080/10575639608044893 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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