General Characteristics
2D structure
NatID 1003
Common Name NatID_1003
Molecular Formula C18H20O4
Chemical Class Benzene and substituted derivatives > Acetophenones
Molecular Weight 300.136 g/mol
Other names

 

Representations
Smiles C=C(C)[C@@H]1Oc2ccc(C(C)=O)cc2[C@H]1OC(=O)/C(C)=C\C
Inchi InChI=1S/C18H20O4/c1-6-11(4)18(20)22-17-14-9-13(12(5)19)7-8-15(14)21-16(17)10(2)3/h6-9,16-17H,2H2,1,3-5H3/b11-6-/t16-,17+/m0/s1
Inchi Key LQUPQVIPBLTZNW-WGTSBNPKSA-N
3D Structure

 

Calculated Properties
clogP 3.78
TPSA 52.60
HBD 0
HBA 4
Rotatable Bonds 4
Aromatic Rings 1
Heavy Atoms 22
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9101 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