General Characteristics
2D structure
NatID 484
Common Name Hawtriwa Lactone
Molecular Formula C20H26O3
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 314.188 g/mol
Other names

 

Representations
Smiles C[C@@H]1CC[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)CCc1ccoc1
Inchi InChI=1S/C20H26O3/c1-14-6-10-20-13-23-18(21)16(20)4-3-5-17(20)19(14,2)9-7-15-8-11-22-12-15/h4,8,11-12,14,17H,3,5-7,9-10,13H2,1-2H3/t14-,17-,19+,20-/m1/s1
Inchi Key GYQICJPGOHABHH-SIKIZQCASA-N
3D Structure

 

Calculated Properties
clogP 4.53
TPSA 39.44
HBD 0
HBA 3
Rotatable Bonds 3
Aromatic Rings 1
Heavy Atoms 23
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9716 Baccharis flabellata No Very High Juan Hikawczuk, V. E., López Verrilli, M. A., Borkowski, E. J., Sosa, M. E., Giordano, O. S., Saad, J. R., & Tonn, C. E. (2006). Antifeedant activity of neo-clerodane diterpenes from Baccharis flabellata Hook & Arn var. flabellata toward Tribolium castaneum Herbst: structure–activity relationships. Natural Product Research, 20(9), 813–819. https://doi.org/10.1080/14786410500353596
9753 Baccharis crispa No Very High Ceñal, J. P., Giordano, O. S., Rossomando, P. C., & Tonn, C. E. (1997). Neoclerodane Diterpenes from Baccharis crispa. Journal of Natural Products, 60(5), 490–492. https://doi.org/10.1021/np970003y

 

Bioassay ID NPASS ID Target Activity type Activity