General Characteristics
2D structure
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