General Characteristics
2D structure
NatID 1395
Common Name NatID_1395
Molecular Formula C18H30O2
Chemical Class Fatty Acyls > Lineolic acids and derivatives
Molecular Weight 278.225 g/mol
Other names

 

Representations
Smiles CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O
Inchi InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-
Inchi Key DTOSIQBPPRVQHS-PDBXOOCHSA-N
3D Structure

 

Calculated Properties
clogP 5.66
TPSA 37.30
HBD 1
HBA 1
Rotatable Bonds 13
Aromatic Rings 0
Heavy Atoms 20
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 2

 

Experiments
EID Source Semisynthetic? Confidence level References
9960 Smallanthus connatus No High Bach, S. M., Schuff, C., Grau, A., & Catalán, C. A. N. (2007). Melampolides and other constituents from Smallanthus connatus. Biochemical Systematics and Ecology, 35(11), 785–789. https://doi.org/10.1016/j.bse.2007.03.015

 

Bioassay ID NPASS ID Target Activity type Activity