General Characteristics
2D structure
NatID 408
Common Name Undefined (compound 2)
Molecular Formula C18H28O2
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 276.209 g/mol
Other names

 

Representations
Smiles CC(C)[C@H]1CC[C@]2(C)CC3=C(CC[C@@H]12)C(=O)C[C@@]3(C)O
Inchi InChI=1S/C18H28O2/c1-11(2)12-7-8-17(3)9-15-13(5-6-14(12)17)16(19)10-18(15,4)20/h11-12,14,20H,5-10H2,1-4H3/t12-,14+,17-,18-/m1/s1
Inchi Key NPXZBGLTCYGFMA-KBEZCGTCSA-N
3D Structure

 

Calculated Properties
clogP 3.88
TPSA 37.30
HBD 1
HBA 2
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 20
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 2

 

Experiments
EID Source Semisynthetic? Confidence level References
9840 Porella chilensis No High Gilabert, M., Ramos, A. N., Schiavone, M. M., Arena, M. E., & Bardón, A. (2011). Bioactive Sesqui- and Diterpenoids from the Argentine LiverwortPorella chilensis. Journal of Natural Products, 74(4), 574–579. https://doi.org/10.1021/np100472d

 

Bioassay ID NPASS ID Target Activity type Activity