General Characteristics
2D structure
NatID 1708
Common Name NatID_1708
Molecular Formula C15H22O
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 218.167 g/mol
Other names 176678-77-6

 

Representations
Smiles C[C@H]1C(=O)C=C2[C@H]1CC(C)(C)C[C@H]1C[C@@]21C
Inchi InChI=1S/C15H22O/c1-9-11-8-14(2,3)6-10-7-15(10,4)12(11)5-13(9)16/h5,9-11H,6-8H2,1-4H3/t9-,10+,11+,15-/m1/s1
Inchi Key NJTKXUKZKQTHNI-DZHLUBAWSA-N
3D Structure

 

Calculated Properties
clogP 3.59
TPSA 17.07
HBD 0
HBA 1
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 16
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 1

 

Experiments
EID Source Semisynthetic? Confidence level References
10430 Porella swartziana No Low Bovi Mitre, G., Kamiya, N., Bardón, A., & Asakawa, Y. (2003). Africane-Type Sesquiterpenoids from the Argentine Liverwort Porella swartziana and Their Antibacterial Activity. Journal of Natural Products, 67(1), 31–36. https://doi.org/10.1021/np030074z

 

Bioassay ID NPASS ID Target Activity type Activity