General Characteristics
2D structure
NatID 1444
Common Name NatID_1444
Molecular Formula C11H14O3
Chemical Class Phenols > Methoxyphenols
Molecular Weight 194.094 g/mol
Other names 6627-88-9

 

Representations
Smiles C=CCc1cc(OC)c(O)c(OC)c1
Inchi InChI=1S/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4,6-7,12H,1,5H2,2-3H3
Inchi Key FWMPKHMKIJDEMJ-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.14
TPSA 38.69
HBD 1
HBA 3
Rotatable Bonds 4
Aromatic Rings 1
Heavy Atoms 14
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
10079 Myristica fragrans No Low Zacchino, S. A., & Badano, H. (1988). Enantioselective Synthesis and Absolute Configuration Assignment of Erythro(3,4,5-trimethoxy-7-hydroxy-1’-allyl-2’, 6’-dimethoxy)-8.0.4’-neolignan, Isolated from Mace (Myristica fragrans). Journal of Natural Products, 51(6), 1261–1265. https://doi.org/10.1021/np50060a037

 

Bioassay ID NPASS ID Target Activity type Activity