General Characteristics
2D structure
NatID 1398
Common Name NatID_1398
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-IMNVLQEYSA-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
9970 Smallanthus connatus No High Bach, S. M., Schuff, C., Grau, A., & Catalán, C. A. N. (2007). Melampolides and other constituents from Smallanthus connatus. Biochemical Systematics and Ecology, 35(11), 785–789. https://doi.org/10.1016/j.bse.2007.03.015

 

Bioassay ID NPASS ID Target Activity type Activity