General Characteristics
2D structure
NatID 406
Common Name Polygodial
Molecular Formula C15H22O2
Chemical Class Organic oxides
Molecular Weight 234.162 g/mol
Other names 6754-20-7

 

Representations
Smiles CC1(C)CCC[C@@]2(C)[C@H]1CC=C(C=O)[C@@H]2C=O
Inchi InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3/t12-,13-,15+/m0/s1
Inchi Key AZJUJOFIHHNCSV-KCQAQPDRSA-N
3D Structure

 

Calculated Properties
clogP 3.16
TPSA 34.14
HBD 0
HBA 2
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 17
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 2

 

Experiments
EID Source Semisynthetic? Confidence level References
9918 Persicaria lapathifolia subsp. brittingeri No High Stewart, P. S., & William Costerton, J. (2001). Antibiotic resistance of bacteria in biofilms. The Lancet, 358(9276), 135–138. https://doi.org/10.1016/s0140-6736(01)05321-1
10089 Drimys winteri No Low Arias, H. R., Feuerbach, D., Schmidt, B., Heydenreich, M., Paz, C., & Ortells, M. O. (2018). Drimane Sesquiterpenoids Noncompetitively Inhibit Human α4β2 Nicotinic Acetylcholine Receptors with Higher Potency Compared to Human α3β4 and α7 Subtypes. Journal of Natural Products, 81(4), 811–817. https://doi.org/10.1021/acs.jnatprod.7b00893

 

Bioassay ID NPASS ID Target Activity type Activity