General Characteristics
| NatID | 1180 |
| Common Name | NatID_1180 |
| Molecular Formula | C24H30O8 |
| Chemical Class | Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| Molecular Weight | 446.194 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@]21CO1 |
| Inchi | InChI=1S/C24H30O8/c1-14-9-20(31-16(3)26)24(13-29-15(2)25)19(5-4-7-22(24)12-30-22)23(14)10-18(32-21(23)27)17-6-8-28-11-17/h6,8,11,14,18-20H,4-5,7,9-10,12-13H2,1-3H3/t14-,18+,19-,20+,22+,23-,24+/m1/s1 |
| Inchi Key | AFRNHJDBERWLNW-KOXRQUKKSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.34 |
| TPSA | 104.57 |
| HBD | 0 |
| HBA | 8 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 1 |
| Heavy Atoms | 32 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9433 | 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 |
|---|---|---|---|---|
| Loading... | ||||