General Characteristics
2D structure
NatID 1729
Common Name NatID_1729
Molecular Formula C21H28O8
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 408.178 g/mol
Other names 57576-33-7

 

Representations
Smiles C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=C)[C@H]21
Inchi InChI=1S/C21H28O8/c1-8-4-5-11-9(2)20(26)29-19(11)15-10(3)13(6-12(8)15)27-21-18(25)17(24)16(23)14(7-22)28-21/h11-19,21-25H,1-7H2/t11-,12-,13-,14+,15-,16+,17-,18+,19-,21+/m0/s1
Inchi Key OIOLZODVFMMERF-GHSWTDDMSA-N
3D Structure

 

Calculated Properties
clogP -0.19
TPSA 125.68
HBD 4
HBA 8
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 29
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
10451 Hyalis argentea var. latisquama No Low Fernández, L. R., Butassi, E., Svetaz, L., Zacchino, S. A., Palermo, J. A., & Sánchez, M. (2014). Antifungal Terpenoids from Hyalis argentea var. latisquama. Journal of Natural Products, 77(7), 1579–1585. https://doi.org/10.1021/np500032u

 

Bioassay ID NPASS ID Target Activity type Activity