General Characteristics
2D structure
NatID 407
Common Name Undefined (compound 1)
Molecular Formula C18H28O2
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 276.209 g/mol
Other names

 

Representations
Smiles CC1=CC(=O)[C@@H]2CC[C@H]3[C@@H](C(C)C)CC[C@]3(C)C[C@@]12O
Inchi InChI=1S/C18H28O2/c1-11(2)13-7-8-17(4)10-18(20)12(3)9-16(19)15(18)6-5-14(13)17/h9,11,13-15,20H,5-8,10H2,1-4H3/t13-,14+,15+,17-,18-/m1/s1
Inchi Key UMPDEPBCLAZIAI-MISMHTLLSA-N
3D Structure

 

Calculated Properties
clogP 3.74
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
9839 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