General Characteristics
| NatID | 1004 |
| Common Name | NatID_1004 |
| Molecular Formula | C38H54O15 |
| Chemical Class | Prenol lipids > Terpene glycosides |
| Molecular Weight | 750.346 g/mol |
| Other names |
Representations
| Smiles | CC(=O)OC/C=C(/CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(C(=O)O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)=CCC[C@@H]21)COC(C)=O |
| Inchi | InChI=1S/C38H54O15/c1-21-13-16-38(9)29(11-10-12-31(38)37(21,8)17-14-28(19-47-23(3)40)15-18-46-22(2)39)35(45)53-36-34(51-27(7)44)33(50-26(6)43)32(49-25(5)42)30(52-36)20-48-24(4)41/h11,15,21,30-34,36H,10,12-14,16-20H2,1-9H3/b28-15-/t21-,30-,31-,32+,33+,34-,36+,37+,38-/m1/s1 |
| Inchi Key | NXHZGOWTGWUGET-NOEICDOXSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.22 |
| TPSA | 193.33 |
| HBD | 0 |
| HBA | 15 |
| Rotatable Bonds | 14 |
| Aromatic Rings | 0 |
| Heavy Atoms | 53 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 15 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9102 | Baccharis sagittalis | No | Very High | Cifuente, D. A., Borkowski, E. J., Sosa, M. E., Gianello, J. C., Giordano, O. S., & Tonn, C. E. (2002). Clerodane diterpenes from Baccharis sagittalis : insect antifeedant activity. Phytochemistry, 61(8), 899–905. https://doi.org/10.1016/s0031-9422(02)00437-5 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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