General Characteristics
2D structure
NatID 477
Common Name Demethylnieshoutin
Molecular Formula C14H14O4
Chemical Class Coumarins and derivatives > Furanocoumarins
Molecular Weight 246.089 g/mol
Other names

 

Representations
Smiles CC1Oc2c(O)cc3ccc(=O)oc3c2C1(C)C
Inchi InChI=1S/C14H14O4/c1-7-14(2,3)11-12-8(4-5-10(16)18-12)6-9(15)13(11)17-7/h4-7,15H,1-3H3
Inchi Key MFPPRIPAMLQSNI-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.56
TPSA 59.67
HBD 1
HBA 4
Rotatable Bonds 0
Aromatic Rings 2
Heavy Atoms 18
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9944 Pterocaulon polystachyum No High Vera, N., Bardón, A., Catalán, C. A. N., Gedris, T. E., & Herz, W. (2001). New Coumarins from Pterocaulon polystachyum. Planta Medica, 67(7), 674–677. https://doi.org/10.1055/s-2001-17365

 

Bioassay ID NPASS ID Target Activity type Activity