General Characteristics
2D structure
NatID 487
Common Name bacrilactone
Molecular Formula C20H26O6
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 362.173 g/mol
Other names 188831-06-3

 

Representations
Smiles C[C@@H]1[C@H](O)C[C@@]23COC(=O)C2=CC[C@H](O)[C@@H]3[C@@]1(C)CCC1=CCOC1=O
Inchi InChI=1S/C20H26O6/c1-11-15(22)9-20-10-26-18(24)13(20)3-4-14(21)16(20)19(11,2)7-5-12-6-8-25-17(12)23/h3,6,11,14-16,21-22H,4-5,7-10H2,1-2H3/t11-,14+,15-,16-,19+,20-/m1/s1
Inchi Key IGDQPUUEAFSFMX-GYDJTEOTSA-N
3D Structure

 

Calculated Properties
clogP 1.51
TPSA 93.06
HBD 2
HBA 6
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 26
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9108 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
9751 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