General Characteristics
2D structure
NatID 1514
Common Name NatID_1514
Molecular Formula C23H26O7
Chemical Class Benzene and substituted derivatives > Methoxybenzenes
Molecular Weight 414.168 g/mol
Other names 133444-48-1

 

Representations
Smiles C=CCc1cc(OC)c(O[C@@H](C)[C@H](OC(C)=O)c2ccc3c(c2)OCO3)c(OC)c1
Inchi InChI=1S/C23H26O7/c1-6-7-16-10-20(25-4)23(21(11-16)26-5)29-14(2)22(30-15(3)24)17-8-9-18-19(12-17)28-13-27-18/h6,8-12,14,22H,1,7,13H2,2-5H3/t14-,22-/m0/s1
Inchi Key TXMPVOYUEWSAFV-FPTDNZKUSA-N
3D Structure

 

Calculated Properties
clogP 4.23
TPSA 72.45
HBD 0
HBA 7
Rotatable Bonds 9
Aromatic Rings 2
Heavy Atoms 30
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
10191 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