General Characteristics
2D structure
NatID 1704
Common Name NatID_1704
Molecular Formula C15H22O3
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 250.157 g/mol
Other names 142717-53-1

 

Representations
Smiles CC1(C)CC2=C(C(=O)[C@@H](O)[C@@]2(C)O)[C@]2(C)C[C@@H]2C1
Inchi InChI=1S/C15H22O3/c1-13(2)5-8-6-14(8,3)10-9(7-13)15(4,18)12(17)11(10)16/h8,12,17-18H,5-7H2,1-4H3/t8-,12+,14+,15-/m0/s1
Inchi Key KTKIBPTZPFNWGI-MKSSDUHQSA-N
3D Structure

 

Calculated Properties
clogP 1.82
TPSA 57.53
HBD 2
HBA 3
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 18
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
10426 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