General Characteristics
2D structure
NatID 251
Common Name Hautriwaic Acid
Molecular Formula C20H28O4
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 332.199 g/mol
Other names acido hawtriwaico

 

Representations
Smiles C[C@@H]1CC[C@@]2(CO)C(C(=O)O)=CCC[C@@H]2[C@@]1(C)CCc1ccoc1
Inchi InChI=1S/C20H28O4/c1-14-6-10-20(13-21)16(18(22)23)4-3-5-17(20)19(14,2)9-7-15-8-11-24-12-15/h4,8,11-12,14,17,21H,3,5-7,9-10,13H2,1-2H3,(H,22,23)/t14-,17-,19+,20-/m1/s1
Inchi Key PHKSUFCCGLWIMC-SIKIZQCASA-N
3D Structure

 

Calculated Properties
clogP 4.05
TPSA 70.67
HBD 2
HBA 3
Rotatable Bonds 5
Aromatic Rings 1
Heavy Atoms 24
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9508 Laennecia sophiifolia No Very High Simirgiotis, M. J., Favier, L. S., Rossomando, P. C., Giordano, O. S., Tonn, C. E., Padrón, J. I., & Vázquez, J. T. (2000). Diterpenes from Laennecia sophiifolia. Phytochemistry, 55(7), 721–726. https://doi.org/10.1016/s0031-9422(00)00290-9
9714 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

 

Bioassay ID NPASS ID Target Activity type Activity