General Characteristics
2D structure
NatID 1758
Common Name NatID_1758
Molecular Formula C21H26O5
Chemical Class
Molecular Weight 358.178 g/mol
Other names 68143-83-9

 

Representations
Smiles C/C=C/c1ccc(O[C@@H](C)[C@@H](O)c2ccc(OC)c(OC)c2)c(OC)c1
Inchi InChI=1S/C21H26O5/c1-6-7-15-8-10-18(19(12-15)24-4)26-14(2)21(22)16-9-11-17(23-3)20(13-16)25-5/h6-14,21-22H,1-5H3/b7-6+/t14-,21+/m0/s1
Inchi Key NUDWCJJMQATDKB-NPNYKPOCSA-N
3D Structure

 

Calculated Properties
clogP 4.25
TPSA 57.15
HBD 1
HBA 5
Rotatable Bonds 8
Aromatic Rings 2
Heavy Atoms 26
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
10482 Virola surinamensis No Low Zacchino, S. A. (1994). Enantioselective Route to Threo 8.0.4’-Type Neolignans: Synthesis of (-)-Virolin. Journal of Natural Products, 57(4), 446–451. https://doi.org/10.1021/np50106a002

 

Bioassay ID NPASS ID Target Activity type Activity