General Characteristics
| 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) 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), None:None p.None H. Pozzi, E. Sánchez, J. Comin. Tetrahedron (1967), 23:None p.None |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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