General Characteristics
2D structure
NatID 356
Common Name 6-Hydroxytremetone
Molecular Formula C13H14O3
Chemical Class Benzene and substituted derivatives > Acetophenones
Molecular Weight 218.094 g/mol
Other names

 

Representations
Smiles C=C(C)[C@H]1Cc2cc(C(C)=O)c(O)cc2O1
Inchi InChI=1S/C13H14O3/c1-7(2)12-5-9-4-10(8(3)14)11(15)6-13(9)16-12/h4,6,12,15H,1,5H2,2-3H3/t12-/m1/s1
Inchi Key FHJSLVLVJPGFRY-GFCCVEGCSA-N
3D Structure

 

Calculated Properties
clogP 2.47
TPSA 46.53
HBD 1
HBA 3
Rotatable Bonds 2
Aromatic Rings 1
Heavy Atoms 16
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9077 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