General Characteristics
2D structure
NatID 1076
Common Name NatID_1076
Molecular Formula C15H24
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 204.188 g/mol
Other names

 

Representations
Smiles CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C
Inchi InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1
Inchi Key IRAQOCYXUMOFCW-OSFYFWSMSA-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
9224 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
9429 Helenium argentinum No Very High Zunino, M. P., Newton, M. N., Maestri, D. M., Zygadlo, J. A., & Espinar, L. A. (1998). Essential Oil ofHelenium argentinumAriza. Journal of Essential Oil Research, 10(6), 651–653. https://doi.org/10.1080/10412905.1998.9700999

 

Bioassay ID NPASS ID Target Activity type Activity