General Characteristics
2D structure
NatID 547
Common Name 2β-hydroxy-2,3-dihydrohelenalin
Molecular Formula C15H20O5
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 280.131 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C[C@H](O)C(=O)[C@@]3(C)[C@@H](O)[C@H]12
Inchi InChI=1S/C15H20O5/c1-6-4-10-11(7(2)14(19)20-10)13(18)15(3)8(6)5-9(16)12(15)17/h6,8-11,13,16,18H,2,4-5H2,1,3H3/t6-,8+,9+,10-,11-,13+,15+/m1/s1
Inchi Key WKZSMTLNPUJUTH-FKQHNVJZSA-N
3D Structure

 

Calculated Properties
clogP 0.44
TPSA 83.83
HBD 2
HBA 5
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 20
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
10034 Gaillardia tontalensis No Unknown Petenatti, E. M., Pestchanker, M. J., Del Vitto, L. A., & Guerreiro, E. (1996). Chemotaxonomy of the argentinian species of Gaillardia. Phytochemistry, 42(5), 1367–1368. https://doi.org/10.1016/0031-9422(96)00104-5

 

Bioassay ID NPASS ID Target Activity type Activity