General Characteristics
2D structure
NatID 1513
Common Name NatID_1513
Molecular Formula C21H24O6
Chemical Class
Molecular Weight 372.157 g/mol
Other names 133444-47-0

 

Representations
Smiles C=CCc1cc(OC)c(O[C@H](C)[C@@H](O)c2ccc3c(c2)OCO3)c(OC)c1
Inchi InChI=1S/C21H24O6/c1-5-6-14-9-18(23-3)21(19(10-14)24-4)27-13(2)20(22)15-7-8-16-17(11-15)26-12-25-16/h5,7-11,13,20,22H,1,6,12H2,2-4H3/t13-,20-/m1/s1
Inchi Key RRMZKOOCNBRGQT-ZUOKHONESA-N
3D Structure

 

Calculated Properties
clogP 3.66
TPSA 66.38
HBD 1
HBA 6
Rotatable Bonds 8
Aromatic Rings 2
Heavy Atoms 27
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
10190 Myristica fragrans No Low Zacchino, S. A., & Badano, H. (1991). Enantioselective Synthesis and Absolute Configuration Assignment of Erythro-(3,4-methylenedioxy-7-hydroxy-1’-allyl-3’,5’-dimethoxy)-8.0.4’-neolignan and Its Acetate, Isolated from Nutmeg (Myristica fragrans). Journal of Natural Products, 54(1), 155–160. https://doi.org/10.1021/np50073a013

 

Bioassay ID NPASS ID Target Activity type Activity