General Characteristics
2D structure
NatID 1387
Common Name NatID_1387
Molecular Formula C18H30O6
Chemical Class Fatty Acyls > Fatty alcohol esters
Molecular Weight 342.204 g/mol
Other names

 

Representations
Smiles CC(=O)OC(C)C(O)(C(=O)OCC1CCC2CC[C@@H](O)C21)C(C)C
Inchi InChI=1S/C18H30O6/c1-10(2)18(22,11(3)24-12(4)19)17(21)23-9-14-6-5-13-7-8-15(20)16(13)14/h10-11,13-16,20,22H,5-9H2,1-4H3/t11?,13?,14?,15-,16?,18?/m1/s1
Inchi Key VXDMBCZYVKBQBZ-YNSMDIGASA-N
3D Structure

 

Calculated Properties
clogP 1.67
TPSA 93.06
HBD 2
HBA 6
Rotatable Bonds 6
Aromatic Rings 0
Heavy Atoms 24
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9892 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