General Characteristics
2D structure
NatID 1036
Common Name NatID_1036
Molecular Formula C12H18O2
Chemical Class Pyrans > Pyranones and derivatives
Molecular Weight 194.131 g/mol
Other names

 

Representations
Smiles CCCCC/C=C\[C@H]1CC=CC(=O)O1
Inchi InChI=1S/C12H18O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h6-8,10-11H,2-5,9H2,1H3/b8-6-/t11-/m0/s1
Inchi Key DSPGZXFLJQTNDA-JYKYSHPRSA-N
3D Structure

 

Calculated Properties
clogP 2.99
TPSA 26.30
HBD 0
HBA 2
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 14
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 2

 

Experiments
EID Source Semisynthetic? Confidence level References
9164 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

 

Bioassay ID NPASS ID Target Activity type Activity