General Characteristics
2D structure
NatID 1084
Common Name NatID_1084
Molecular Formula C15H22
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 202.172 g/mol
Other names

 

Representations
Smiles Cc1ccc2c(c1)[C@H](C(C)C)CC[C@@H]2C
Inchi InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13-/m0/s1
Inchi Key PGTJIOWQJWHTJJ-STQMWFEESA-N
3D Structure

 

Calculated Properties
clogP 4.63
TPSA 0.00
HBD 0
HBA 0
Rotatable Bonds 1
Aromatic Rings 1
Heavy Atoms 15
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 0

 

Experiments
EID Source Semisynthetic? Confidence level References
9232 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