General Characteristics
2D structure
NatID 1789
Common Name (R)-Chalepin
Molecular Formula C19H22O4
Chemical Class Coumarins and derivatives > Furanocoumarins
Molecular Weight 314.152 g/mol
Other names

 

Representations
Smiles C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@@H](C(C)(C)O)C3
Inchi InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3/t16-/m1/s1
Inchi Key JCDLLLXYAICSQV-MRXNPFEDSA-N
3D Structure

 

Calculated Properties
clogP 3.33
TPSA 59.67
HBD 1
HBA 4
Rotatable Bonds 3
Aromatic Rings 2
Heavy Atoms 23
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
10514 Helietta apiculata No Unknown H. Pozzi, E. Sánchez, J. Comin. Tetrahedron (1967), Julián Fernández, Leandro Martinez Heredia, Fernando Caracciolo, Daniel Esses, Rodrigo Suarez, Gaston Siless, Concepcion Perez, María Isabel Rodríguez‐Franco, Lucía Fernández, Jorge Palermo, Martín Lavecchia. Chemistry – A European Journal (2024)

 

Bioassay ID NPASS ID Target Activity type Activity