General Characteristics
2D structure
NatID 1721
Common Name NatID_1721
Molecular Formula C17H18O5
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 302.115 g/mol
Other names 1619942-26-5

 

Representations
Smiles C=C1[C@H]2C[C@H]2[C@@]2(C)[C@H]1CC1=C(COC(C)=O)C(=O)O[C@@]13O[C@H]32
Inchi InChI=1S/C17H18O5/c1-7-9-4-12(9)16(3)11(7)5-13-10(6-20-8(2)18)14(19)21-17(13)15(16)22-17/h9,11-12,15H,1,4-6H2,2-3H3/t9-,11+,12-,15+,16-,17-/m1/s1
Inchi Key VVTLPVPSQDPZQW-LSTZAOMBSA-N
3D Structure

 

Calculated Properties
clogP 1.73
TPSA 65.13
HBD 0
HBA 5
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 22
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
10443 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