General Characteristics
2D structure
NatID 1410
Common Name NatID_1410
Molecular Formula C15H26O
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 222.198 g/mol
Other names 104975-19-1

 

Representations
Smiles C[C@@H]1CC[C@H]2[C@]3(C)C[C@@H]3CC(C)(C)C[C@]21O
Inchi InChI=1S/C15H26O/c1-10-5-6-12-14(4)8-11(14)7-13(2,3)9-15(10,12)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12+,14-,15-/m1/s1
Inchi Key KVFZUTBKAXAVDX-CYHVGBIXSA-N
3D Structure

 

Calculated Properties
clogP 3.61
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
10042 Lippia integrifolia No Low Fricke, C., Hardt, I. H., König, W. A., Joulain, D., Zygadlo, J. A., & Guzmàn, C. A. (1999). Sesquiterpenes from Lippia integrifolia Essential Oil. Journal of Natural Products, 62(5), 694–696. https://doi.org/10.1021/np980424v

 

Bioassay ID NPASS ID Target Activity type Activity