General Characteristics
2D structure
NatID 617
Common Name NatID_617
Molecular Formula C15H22O2
Chemical Class Lactones > Delta valerolactones
Molecular Weight 234.162 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@]23C[C@H]1CC[C@@]2(C)CCC[C@H]3C
Inchi InChI=1S/C15H22O2/c1-10-5-4-7-14(3)8-6-12-9-15(10,14)17-13(16)11(12)2/h10,12H,2,4-9H2,1,3H3/t10-,12-,14-,15+/m1/s1
Inchi Key PIJHVHSSMSPXBS-LTZCYQRMSA-N
3D Structure

 

Calculated Properties
clogP 3.46
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
9701 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