General Characteristics
2D structure
NatID 616
Common Name NatID_616
Molecular Formula C17H23F3O3
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 332.160 g/mol
Other names

 

Representations
Smiles C=C(C=O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(OC(=O)C(F)(F)F)[C@@H]2C1
Inchi InChI=1S/C17H23F3O3/c1-11(10-21)12-5-8-15(2)6-4-7-16(3,13(15)9-12)23-14(22)17(18,19)20/h10,12-13H,1,4-9H2,2-3H3/t12-,13-,15-,16-/m1/s1
Inchi Key SMRVTGNDNFJOGY-RRCSTGOVSA-N
3D Structure

 

Calculated Properties
clogP 4.21
TPSA 43.37
HBD 0
HBA 3
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 23
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9704 Flourensia oolepis No Unknown Donadel, O. J., Guerreiro, E., María, A. O., Wendel, G., Enriz, R. D., Giordano, O. S., & Tonn, C. E. (2005). Gastric cytoprotective activity of ilicic aldehyde: Structure–activity relationships. Bioorganic & Medicinal Chemistry Letters, 15(15), 3547–3550. https://doi.org/10.1016/j.bmcl.2005.05.053

 

Bioassay ID NPASS ID Target Activity type Activity