General Characteristics
2D structure
NatID 1091
Common Name NatID_1091
Molecular Formula C15H24
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 204.188 g/mol
Other names 227606-67-9

 

Representations
Smiles C[C@@H]1CC=C2[C@H]1CC(C)(C)C[C@H]1C[C@@]21C
Inchi InChI=1S/C15H24/c1-10-5-6-13-12(10)9-14(2,3)7-11-8-15(11,13)4/h6,10-12H,5,7-9H2,1-4H3/t10-,11+,12+,15-/m1/s1
Inchi Key RXAARNYRZLZZNY-OXJKWZBOSA-N
3D Structure

 

Calculated Properties
clogP 4.42
TPSA 0.00
HBD 0
HBA 0
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 15
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 0

 

Experiments
EID Source Semisynthetic? Confidence level References
9239 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 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