General Characteristics
2D structure
NatID 1081
Common Name NatID_1081
Molecular Formula C15H24
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 204.188 g/mol
Other names

 

Representations
Smiles CC1=C[C@@H]2[C@H](CC1)C(C)=CC[C@@H]2C(C)C
Inchi InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15+/m1/s1
Inchi Key QMAYBMKBYCGXDH-KFWWJZLASA-N
3D Structure

 

Calculated Properties
clogP 4.58
TPSA 0.00
HBD 0
HBA 0
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 15
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 0

 

Experiments
EID Source Semisynthetic? Confidence level References
9229 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
9971 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