General Characteristics
2D structure
NatID 1254
Common Name NatID_1254
Molecular Formula C15H22O4
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 266.152 g/mol
Other names

 

Representations
Smiles CC1=CC[C@@H](O)[C@]2(C)C[C@@H](O)[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12
Inchi InChI=1S/C15H22O4/c1-7-4-5-10(17)15(3)6-9(16)11-8(2)14(18)19-13(11)12(7)15/h4,8-13,16-17H,5-6H2,1-3H3/t8-,9+,10+,11+,12+,13-,15-/m0/s1
Inchi Key GSNMNPBWIVTHHA-VDFNCFKPSA-N
3D Structure

 

Calculated Properties
clogP 1.26
TPSA 66.76
HBD 2
HBA 4
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 19
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9544 Disynaphia multicrenulata No Very High de Gutierrez, A. N., Bardón, A., Catalán, C. A. N., Gedris, T. B., & Herz, W. (2001). Sesquiterpene lactones and other constituents of Disynaphia multicrenulata from Argentina. Biochemical Systematics and Ecology, 29(6), 633–647. https://doi.org/10.1016/s0305-1978(00)00092-2

 

Bioassay ID NPASS ID Target Activity type Activity