General Characteristics
2D structure
NatID 998
Common Name NatID_998
Molecular Formula C12H18O2
Chemical Class Prenol lipids > Monoterpenoids
Molecular Weight 194.131 g/mol
Other names

 

Representations
Smiles C=C1[C@@H](OC(C)=O)C[C@H]2C[C@@H]1C2(C)C
Inchi InChI=1S/C12H18O2/c1-7-10-5-9(12(10,3)4)6-11(7)14-8(2)13/h9-11H,1,5-6H2,2-4H3/t9-,10+,11+/m1/s1
Inchi Key UDBAGFUFASPUFS-VWYCJHECSA-N
3D Structure

 

Calculated Properties
clogP 2.54
TPSA 26.30
HBD 0
HBA 2
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 14
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 2

 

Experiments
EID Source Semisynthetic? Confidence level References
9096 Xenophyllum incisum No Very High de Marchese, M. J. A., Heluani, C. S. de, Catalán, C. A. N., Griffin, C. A., Vaughn, J. B., & Herz, W. (2007). Incisol, an alcohol with a novel sesquiterpene skeleton from Xenophyllum incisum. Biochemical Systematics and Ecology, 35(3), 169–175. https://doi.org/10.1016/j.bse.2006.10.006

 

Bioassay ID NPASS ID Target Activity type Activity