General Characteristics
2D structure
NatID 1172
Common Name NatID_1172
Molecular Formula C17H26O11
Chemical Class Prenol lipids > Terpene glycosides
Molecular Weight 406.148 g/mol
Other names

 

Representations
Smiles CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12
Inchi InChI=1S/C17H26O11/c1-7(19)28-16(2)5-9(20)17(24)3-4-25-15(13(16)17)27-14-12(23)11(22)10(21)8(6-18)26-14/h3-4,8-15,18,20-24H,5-6H2,1-2H3/t8-,9-,10-,11+,12-,13-,14+,15+,16+,17-/m1/s1
Inchi Key CAFTUQNGDROXEZ-XBDCZORHSA-N
3D Structure

 

Calculated Properties
clogP -2.89
TPSA 175.37
HBD 6
HBA 11
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 28
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 11

 

Experiments
EID Source Semisynthetic? Confidence level References
9408 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