General Characteristics
2D structure
NatID 485
Common Name bacrispine
Molecular Formula C20H26O5
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 346.178 g/mol
Other names 74803-76-2

 

Representations
Smiles C[C@@H]1[C@H](O)C[C@@]23COC(=O)C2=CC[C@H](O)[C@@H]3[C@@]1(C)CCc1ccoc1
Inchi InChI=1S/C20H26O5/c1-12-16(22)9-20-11-25-18(23)14(20)3-4-15(21)17(20)19(12,2)7-5-13-6-8-24-10-13/h3,6,8,10,12,15-17,21-22H,4-5,7,9,11H2,1-2H3/t12-,15+,16-,17-,19+,20-/m1/s1
Inchi Key RVZLDPWPUOTCAE-PUQUKBOQSA-N
3D Structure

 

Calculated Properties
clogP 2.47
TPSA 79.90
HBD 2
HBA 5
Rotatable Bonds 3
Aromatic Rings 1
Heavy Atoms 25
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9106 Baccharis sagittalis No Very High Cifuente, D. A., Borkowski, E. J., Sosa, M. E., Gianello, J. C., Giordano, O. S., & Tonn, C. E. (2002). Clerodane diterpenes from Baccharis sagittalis : insect antifeedant activity. Phytochemistry, 61(8), 899–905. https://doi.org/10.1016/s0031-9422(02)00437-5
9752 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