General Characteristics
| NatID | 1173 |
| Common Name | NatID_1173 |
| Molecular Formula | C55H66O14Si2 |
| Chemical Class | Fatty Acyls > Fatty acyl glycosides |
| Molecular Weight | 1006.399 g/mol |
| Other names |
Representations
| Smiles | CC(=O)O[C@@H]1[C@@H]2O[C@]2(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2[C@H](O[C@@H]3O[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)OC=C[C@@H]12 |
| Inchi | InChI=1S/C55H66O14Si2/c1-35(56)63-46-43-31-32-60-51(45(43)55(50(46)69-55)34-62-71(54(8,9)10,41-27-19-13-20-28-41)42-29-21-14-22-30-42)68-52-49(66-38(4)59)48(65-37(3)58)47(64-36(2)57)44(67-52)33-61-70(53(5,6)7,39-23-15-11-16-24-39)40-25-17-12-18-26-40/h11-32,43-52H,33-34H2,1-10H3/t43-,44-,45-,46+,47-,48+,49-,50+,51+,52+,55-/m1/s1 |
| Inchi Key | BJAFLCDCXFUUNW-KNMGINOZSA-N |
| 3D Structure |
Calculated Properties
| clogP | 5.86 |
| TPSA | 163.88 |
| HBD | 0 |
| HBA | 14 |
| Rotatable Bonds | 16 |
| Aromatic Rings | 4 |
| Heavy Atoms | 71 |
| Aromatic Carbocycles | 4 |
| Aromatic Heterocycles | 0 |
| Number of NO | 14 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9409 | Buddleja cordobensis | No | Very High | Pungitore, C. R., Ayub, M. J., García, M., Borkowski, E. J., Sosa, M. E., Ciuffo, G., Giordano, O. S., & Tonn, C. E. (2004). Iridoids As Allelochemicals and DNA Polymerase Inhibitors⊥. Journal of Natural Products, 67(3), 357–361. https://doi.org/10.1021/np030238b |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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