General Characteristics
2D structure
NatID 384
Common Name Humulenedione
Molecular Formula C15H24O2
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 236.178 g/mol
Other names 147914-20-3

 

Representations
Smiles C[C@H]1CC=CC(C)(C)CC(=O)[C@H](C)CCC1=O
Inchi InChI=1S/C15H24O2/c1-11-6-5-9-15(3,4)10-14(17)12(2)7-8-13(11)16/h5,9,11-12H,6-8,10H2,1-4H3/t11-,12+/m0/s1
Inchi Key MSVVNYKZJZHIJV-NWDGAFQWSA-N
3D Structure

 

Calculated Properties
clogP 3.55
TPSA 34.14
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
10024 Lippia integrifolia No High Catalán, C. A. N., de Lampasona, M. E. P., de Fenik, I. J. S., Cerda-García-Rojas, C. M., & Joseph-Nathan, P. (1993). Structure and Conformation of a Humulenedione from Lippia integrifolia. Journal of Natural Products, 56(3), 381–385. https://doi.org/10.1021/np50093a010

 

Bioassay ID NPASS ID Target Activity type Activity