General Characteristics
2D structure
NatID 1716
Common Name NatID_1716
Molecular Formula C21H32O9
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 428.205 g/mol
Other names 100228-52-2

 

Representations
Smiles C=C1C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]12
Inchi InChI=1S/C21H32O9/c1-7-4-11(23)15-9(3)20(27)30-19(15)14-8(2)12(5-10(7)14)28-21-18(26)17(25)16(24)13(6-22)29-21/h8-19,21-26H,1,4-6H2,2-3H3/t8-,9+,10+,11+,12+,13-,14+,15-,16-,17+,18-,19-,21-/m1/s1
Inchi Key FHJCIEPIVAMXRP-WCRLOTECSA-N
3D Structure

 

Calculated Properties
clogP -1.06
TPSA 145.91
HBD 5
HBA 9
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 30
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 9

 

Experiments
EID Source Semisynthetic? Confidence level References
10438 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