General Characteristics
2D structure
NatID 1372
Common Name NatID_1372
Molecular Formula C15H20O3
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 248.141 g/mol
Other names

 

Representations
Smiles CC1=C2C[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1
Inchi InChI=1S/C15H20O3/c1-7-4-5-9-8(2)14(16)17-13(9)12-10(7)6-11-15(12,3)18-11/h8-9,11-13H,4-6H2,1-3H3/t8-,9-,11+,12-,13-,15+/m0/s1
Inchi Key WLJBKCYEKTZMBW-NMZOAQAJSA-N
3D Structure

 

Calculated Properties
clogP 2.45
TPSA 38.83
HBD 0
HBA 3
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 18
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9796 Dimerostemma aspilioides No High Silva, G. L., Gil, R. R., Sosa, V. E., & Suárez, A. R. (1992). Structural and conformation analysis of sesquiterpene lactones by proton nuclear magnetic resonance. Phytochemical Analysis, 3(6), 258–262. https://doi.org/10.1002/pca.2800030605

 

Bioassay ID NPASS ID Target Activity type Activity