General Characteristics
2D structure
NatID 83
Common Name 5-(2-Hydroxy-3-methoxy-3-methylbutoxy)-6,7-methylenedioxycoumarin
Molecular Formula C16H18O7
Chemical Class Coumarins and derivatives
Molecular Weight 322.105 g/mol
Other names

 

Representations
Smiles COC(C)(C)[C@H](O)COc1c2c(cc3oc(=O)ccc13)OCO2
Inchi InChI=1S/C16H18O7/c1-16(2,19-3)12(17)7-20-14-9-4-5-13(18)23-10(9)6-11-15(14)22-8-21-11/h4-6,12,17H,7-8H2,1-3H3/t12-/m1/s1
Inchi Key RGLFROJYUPHTDX-GFCCVEGCSA-N
3D Structure

 

Calculated Properties
clogP 1.69
TPSA 87.36
HBD 1
HBA 7
Rotatable Bonds 5
Aromatic Rings 2
Heavy Atoms 23
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9919 Pterocaulon virgatum No High Maes, D., Debenedetti, S., & De Kimpe, N. (2006). New coumarins from Pterocaulon virgatum (L.) DC. Biochemical Systematics and Ecology, 34(2), 165–169. https://doi.org/10.1016/j.bse.2005.09.001

 

Bioassay ID NPASS ID Target Activity type Activity