General Characteristics
2D structure
NatID 1726
Common Name NatID_1726
Molecular Formula C20H28O4
Chemical Class Lactones > Delta valerolactones
Molecular Weight 332.199 g/mol
Other names 188296-25-5

 

Representations
Smiles C=C1C(=O)O[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)[C@@H]2CC[C@@H]1C3
Inchi InChI=1S/C20H28O4/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)24-16(12)21/h13-15H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,18-,19-,20-/m1/s1
Inchi Key OWGIPADQEWDBDL-SUIOEDAWSA-N
3D Structure

 

Calculated Properties
clogP 3.95
TPSA 63.60
HBD 1
HBA 3
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 24
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
10448 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