General Characteristics
2D structure
NatID 1174
Common Name NatID_1174
Molecular Formula C51H86O12
Chemical Class Saccharolipids
Molecular Weight 890.612 g/mol
Other names

 

Representations
Smiles CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@]4(COC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O
Inchi InChI=1S/C51H86O12/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(52)59-37-40-45(55)46(56)47(57)50(61-40)62-49-43-39(35-36-58-49)44(54)48-51(43,63-48)38-60-42(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,35-36,39-40,43-50,54-57H,3-16,21-34,37-38H2,1-2H3/b19-17-,20-18-/t39-,40-,43-,44+,45-,46+,47-,48+,49+,50+,51-/m1/s1
Inchi Key SIYMZZIBZRXHEP-CUGPBAIWSA-N
3D Structure

 

Calculated Properties
clogP 9.59
TPSA 173.74
HBD 4
HBA 12
Rotatable Bonds 36
Aromatic Rings 0
Heavy Atoms 63
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 12

 

Experiments
EID Source Semisynthetic? Confidence level References
9410 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