General Characteristics
2D structure
NatID 1386
Common Name NatID_1386
Molecular Formula C22H35NO7
Chemical Class
Molecular Weight 425.241 g/mol
Other names

 

Representations
Smiles CC(=O)O[C@@H]1CCN2CC=C(COC(=O)C(O)(C(C)C)C(C)OC(=O)CC(C)C)C12
Inchi InChI=1S/C22H35NO7/c1-13(2)11-19(25)29-15(5)22(27,14(3)4)21(26)28-12-17-7-9-23-10-8-18(20(17)23)30-16(6)24/h7,13-15,18,20,27H,8-12H2,1-6H3/t15?,18-,20?,22?/m1/s1
Inchi Key VUSYWQSLHNANEX-BNXBRZOBSA-N
3D Structure

 

Calculated Properties
clogP 1.84
TPSA 102.37
HBD 1
HBA 8
Rotatable Bonds 9
Aromatic Rings 0
Heavy Atoms 30
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
9891 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