General Characteristics
2D structure
NatID 1037
Common Name NatID_1037
Molecular Formula C18H34O2
Chemical Class Fatty Acyls > Fatty acids and conjugates
Molecular Weight 282.256 g/mol
Other names 112-80-1

 

Representations
Smiles CCCCCCCC/C=C\CCCCCCCC(=O)O
Inchi InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-
Inchi Key ZQPPMHVWECSIRJ-KTKRTIGZSA-N
3D Structure

 

Calculated Properties
clogP 6.11
TPSA 37.30
HBD 1
HBA 1
Rotatable Bonds 15
Aromatic Rings 0
Heavy Atoms 20
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 2

 

Experiments
EID Source Semisynthetic? Confidence level References
9165 Aristolochia argentina No Very High Priestap, H. A., van Baren, C. M., Di Leo Lira, P., Coussio, J. D., & Bandoni, A. L. (2003). Volatile constituents of Aristolochia argentina. Phytochemistry, 63(2), 221–225. https://doi.org/10.1016/s0031-9422(02)00751-3
9406 Buddleja cordobensis No Very High Pungitore, C. R., Ayub, M. J., García, M., Borkowski, E. J., Sosa, M. E., Ciuffo, G., Giordano, O. S., & Tonn, C. E. (2004). Iridoids As Allelochemicals and DNA Polymerase Inhibitors⊥. Journal of Natural Products, 67(3), 357–361. https://doi.org/10.1021/np030238b

 

Bioassay ID NPASS ID Target Activity type Activity