General Characteristics
2D structure
NatID 1178
Common Name NatID_1178
Molecular Formula C15H26O
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 222.198 g/mol
Other names

 

Representations
Smiles C[C@@H]1CC[C@@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)C1(C)C
Inchi InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10-,11-,12-,13-,15-/m1/s1
Inchi Key AYXPYQRXGNDJFU-QTPLKFIXSA-N
3D Structure

 

Calculated Properties
clogP 3.47
TPSA 20.23
HBD 1
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
9427 Helenium argentinum No Very High Zunino, M. P., Newton, M. N., Maestri, D. M., Zygadlo, J. A., & Espinar, L. A. (1998). Essential Oil ofHelenium argentinumAriza. Journal of Essential Oil Research, 10(6), 651–653. https://doi.org/10.1080/10412905.1998.9700999

 

Bioassay ID NPASS ID Target Activity type Activity