General Characteristics
2D structure
NatID 618
Common Name NatID_618
Molecular Formula C15H20O2
Chemical Class Lactones > Delta valerolactones
Molecular Weight 232.146 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@]23C[C@H]1CC[C@@]2(C)CCCC3=C
Inchi InChI=1S/C15H20O2/c1-10-5-4-7-14(3)8-6-12-9-15(10,14)17-13(16)11(12)2/h12H,1-2,4-9H2,3H3/t12-,14-,15+/m1/s1
Inchi Key LGGISTNQEQBGNY-YUELXQCFSA-N
3D Structure

 

Calculated Properties
clogP 3.38
TPSA 26.30
HBD 0
HBA 2
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 17
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 2

 

Experiments
EID Source Semisynthetic? Confidence level References
9702 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