General Characteristics
2D structure
NatID 1396
Common Name NatID_1396
Molecular Formula C15H26O
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 222.198 g/mol
Other names

 

Representations
Smiles CC1=C[C@H]2[C@H](C(C)C)CC[C@@](C)(O)[C@@H]2CC1
Inchi InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15+/m0/s1
Inchi Key LHYHMMRYTDARSZ-BYNSBNAKSA-N
3D Structure

 

Calculated Properties
clogP 3.78
TPSA 20.23
HBD 1
HBA 1
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 16
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 1

 

Experiments
EID Source Semisynthetic? Confidence level References
9967 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