General Characteristics
2D structure
NatID 1351
Common Name NatID_1351
Molecular Formula C20H28O3
Chemical Class Prenol lipids > Diterpenoids
Molecular Weight 316.204 g/mol
Other names

 

Representations
Smiles C[C@@H]1CC[C@@]2(CO)C(CO)=CC=C[C@@H]2[C@@]1(C)CCc1ccoc1
Inchi InChI=1S/C20H28O3/c1-15-6-10-20(14-22)17(12-21)4-3-5-18(20)19(15,2)9-7-16-8-11-23-13-16/h3-5,8,11,13,15,18,21-22H,6-7,9-10,12,14H2,1-2H3/t15-,18-,19+,20-/m1/s1
Inchi Key WPZGBNCMSJMWEA-GEALJGNFSA-N
3D Structure

 

Calculated Properties
clogP 3.73
TPSA 53.60
HBD 2
HBA 3
Rotatable Bonds 5
Aromatic Rings 1
Heavy Atoms 23
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9718 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