General Characteristics
2D structure
NatID 1388
Common Name NatID_1388
Molecular Formula C21H36O6
Chemical Class Fatty Acyls > Fatty alcohol esters
Molecular Weight 384.251 g/mol
Other names

 

Representations
Smiles CC(C)CC(=O)OC(C)C(O)(C(=O)OCC1CCC2CC[C@@H](O)C21)C(C)C
Inchi InChI=1S/C21H36O6/c1-12(2)10-18(23)27-14(5)21(25,13(3)4)20(24)26-11-16-7-6-15-8-9-17(22)19(15)16/h12-17,19,22,25H,6-11H2,1-5H3/t14?,15?,16?,17-,19?,21?/m1/s1
Inchi Key AGLOPKYDAUKXKM-OTFORVMWSA-N
3D Structure

 

Calculated Properties
clogP 2.69
TPSA 93.06
HBD 2
HBA 6
Rotatable Bonds 8
Aromatic Rings 0
Heavy Atoms 27
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9893 Heliotropium curassavicum var. argentinum No High Davicino, J. G., Pestchanker, M. J., & Giordano, O. S. (1988). Pyrrolizidine alkaloids from Heliotropium curassavicum. Phytochemistry, 27(3), 960–962. https://doi.org/10.1016/0031-9422(88)84137-2

 

Bioassay ID NPASS ID Target Activity type Activity