General Characteristics
| NatID | 1183 |
| Common Name | NatID_1183 |
| Molecular Formula | C26H32O10 |
| Chemical Class | Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| Molecular Weight | 504.200 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]1CC[C@H](OC(C)=O)[C@]21CO1 |
| Inchi | InChI=1S/C26H32O10/c1-14-9-22(35-17(4)29)25(12-32-15(2)27)20(5-6-21(34-16(3)28)26(25)13-33-26)24(14)10-19(36-23(24)30)18-7-8-31-11-18/h7-8,11,14,19-22H,5-6,9-10,12-13H2,1-4H3/t14-,19+,20-,21+,22+,24-,25+,26-/m1/s1 |
| Inchi Key | RCVVNRBNRKRZGL-IUIARGKJSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.89 |
| TPSA | 130.87 |
| HBD | 0 |
| HBA | 10 |
| Rotatable Bonds | 5 |
| Aromatic Rings | 1 |
| Heavy Atoms | 36 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 10 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9436 | 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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