General Characteristics
2D structure
NatID 259
Common Name Undefined (C2)
Molecular Formula C20H24O5
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 344.162 g/mol
Other names Bacchotricuneatin A

 

Representations
Smiles CC12CC(c3ccoc3)OC(=O)C1CCC13COC(=O)C1CCCC23
Inchi InChI=1S/C20H24O5/c1-19-9-15(12-6-8-23-10-12)25-18(22)13(19)5-7-20-11-24-17(21)14(20)3-2-4-16(19)20/h6,8,10,13-16H,2-5,7,9,11H2,1H3
Inchi Key ZFUFSPWRYCVMBH-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 3.64
TPSA 65.74
HBD 0
HBA 5
Rotatable Bonds 1
Aromatic Rings 1
Heavy Atoms 25
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9910 Laennecia sophiifolia No High Simirgiotis, M., Favier, L., Rossomando, P., Tonn, C., Juarez, A., & Giordano, O. (2000). Phytochemical Study Conyza Sophiaefolia. Antiinflammatory Activity. Molecules, 5(12), 605–607. https://doi.org/10.3390/50300605

 

Bioassay ID NPASS ID Target Activity type Activity