General Characteristics
2D structure
NatID 1442
Common Name NatID_1442
Molecular Formula C23H28O7
Chemical Class Organooxygen compounds > Carbonyl compounds
Molecular Weight 416.184 g/mol
Other names 41535-98-2

 

Representations
Smiles C=CCc1cc(OC)c(OC(C)C(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1
Inchi InChI=1S/C23H28O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8,10-14H,1,9H2,2-7H3
Inchi Key JSSNQQJGEIXXRR-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 4.11
TPSA 72.45
HBD 0
HBA 7
Rotatable Bonds 11
Aromatic Rings 2
Heavy Atoms 30
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
10077 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