General Characteristics
| NatID | 257 |
| Common Name | cis-Cleroda-3,13(14)-dien-15,16-olide-18-O-[β- d – galactopyranosyl]-peracetylester,(8alpha,9S,10beta,13Z)-19-(2-O,3-O,4-O,6-O-Tetraacetyl-Beta-D-Galactopyranosyloxy)-16-Hydroxy-19-Oxocleroda-3,13-Diene-15-Oic Acid 15,16-Lactone |
| Molecular Formula | C34H46O13 |
| Chemical Class | Prenol lipids > Terpene glycosides |
| Molecular Weight | 662.294 g/mol |
| Other names |
Representations
| Smiles | CC(=O)OC[C@H]1O[C@@H](OC(=O)C2=CCC[C@H]3[C@]2(C)CC[C@@H](C)[C@]3(C)CCC2=CC(=O)OC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O |
| Inchi | InChI=1S/C34H46O13/c1-18-11-13-34(7)24(9-8-10-26(34)33(18,6)14-12-23-15-27(39)42-16-23)31(40)47-32-30(45-22(5)38)29(44-21(4)37)28(43-20(3)36)25(46-32)17-41-19(2)35/h9,15,18,25-26,28-30,32H,8,10-14,16-17H2,1-7H3/t18-,25-,26-,28+,29+,30-,32+,33+,34-/m1/s1 |
| Inchi Key | MLEKGMVTIJZSMC-WDFSONEZSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.66 |
| TPSA | 167.03 |
| HBD | 0 |
| HBA | 13 |
| Rotatable Bonds | 10 |
| Aromatic Rings | 0 |
| Heavy Atoms | 47 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 13 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9103 | 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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