General Characteristics
2D structure
NatID 84
Common Name 5-(2-Hydroxy-3-methyl-3-butenyloxy)-6,7-methylenedioxycoumarin
Molecular Formula C15H14O6
Chemical Class Coumarins and derivatives
Molecular Weight 290.079 g/mol
Other names

 

Representations
Smiles C=C(C)[C@H](O)COc1c2c(cc3oc(=O)ccc13)OCO2
Inchi InChI=1S/C15H14O6/c1-8(2)10(16)6-18-14-9-3-4-13(17)21-11(9)5-12-15(14)20-7-19-12/h3-5,10,16H,1,6-7H2,2H3/t10-/m1/s1
Inchi Key FJVPYCJTQJMIOU-SNVBAGLBSA-N
3D Structure

 

Calculated Properties
clogP 1.84
TPSA 78.13
HBD 1
HBA 6
Rotatable Bonds 4
Aromatic Rings 2
Heavy Atoms 21
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9920 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