General Characteristics
| NatID | 1185 |
| Common Name | NatID_1185 |
| Molecular Formula | C24H30O8 |
| Chemical Class | Prenol lipids > Terpene lactones |
| Molecular Weight | 446.194 g/mol |
| Other names |
Representations
| Smiles | CC(=O)OC[C@]12[C@@H](C=O)CCC[C@@H]1[C@@]1(C[C@@H](c3ccoc3)OC1=O)[C@H](C)C[C@H]2OC(C)=O |
| Inchi | InChI=1S/C24H30O8/c1-14-9-21(31-16(3)27)24(13-30-15(2)26)18(11-25)5-4-6-20(24)23(14)10-19(32-22(23)28)17-7-8-29-12-17/h7-8,11-12,14,18-21H,4-6,9-10,13H2,1-3H3/t14-,18-,19+,20-,21-,23-,24+/m1/s1 |
| Inchi Key | MMMZKEYVTGEQQM-SRDKCBDCSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.39 |
| TPSA | 109.11 |
| HBD | 0 |
| HBA | 8 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 1 |
| Heavy Atoms | 32 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9438 | 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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