General Characteristics
2D structure
NatID 1077
Common Name NatID_1077
Molecular Formula C15H26O
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 222.198 g/mol
Other names

 

Representations
Smiles C[C@H]1CC[C@@H](C(C)(C)O)CC2=C1CC[C@@H]2C
Inchi InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+/m0/s1
Inchi Key TWVJWDMOZJXUID-SDDRHHMPSA-N
3D Structure

 

Calculated Properties
clogP 3.92
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
9225 Lippia integrifolia No Unknown del C. Coronel, A., Cerda-García-Rojas, C. M., Joseph-Nathan, P., & Catalán, C. A. N. (2006). Chemical composition, seasonal variation and a new sesquiterpene alcohol from the essential oil ofLippia integrifolia. Flavour and Fragrance Journal, 21(5), 839–847. https://doi.org/10.1002/ffj.1736

 

Bioassay ID NPASS ID Target Activity type Activity