General Characteristics
2D structure
NatID 486
Common Name 1-deoxybacrispine
Molecular Formula C20H26O4
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 330.183 g/mol
Other names 78499-91-9

 

Representations
Smiles C[C@@H]1[C@H](O)C[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)CCc1ccoc1
Inchi InChI=1S/C20H26O4/c1-13-16(21)10-20-12-24-18(22)15(20)4-3-5-17(20)19(13,2)8-6-14-7-9-23-11-14/h4,7,9,11,13,16-17,21H,3,5-6,8,10,12H2,1-2H3/t13-,16-,17-,19+,20-/m1/s1
Inchi Key AQIUXCCPCWXHJS-WNRRLTEBSA-N
3D Structure

 

Calculated Properties
clogP 3.50
TPSA 59.67
HBD 1
HBA 4
Rotatable Bonds 3
Aromatic Rings 1
Heavy Atoms 24
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9750 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