General Characteristics
| NatID | 1181 |
| Common Name | NatID_1181 |
| Molecular Formula | C26H36O8 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 476.241 g/mol |
| Other names |
Representations
| Smiles | CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)c3ccoc3)[C@H]1CCC[C@]21CO1 |
| Inchi | InChI=1S/C26H36O8/c1-16-11-23(34-19(4)29)26(15-31-17(2)27)22(7-6-9-25(26)14-32-25)24(16,5)12-21(33-18(3)28)20-8-10-30-13-20/h8,10,13,16,21-23H,6-7,9,11-12,14-15H2,1-5H3/t16-,21+,22-,23+,24+,25+,26+/m1/s1 |
| Inchi Key | JVBODUSYGBBWQS-CRKMLOTMSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.37 |
| TPSA | 104.57 |
| HBD | 0 |
| HBA | 8 |
| Rotatable Bonds | 7 |
| Aromatic Rings | 1 |
| Heavy Atoms | 34 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9434 | 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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