4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL609673 | |
| PubChem: | 4425 | |
| IUPAC: | 4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one | |
| Standard InChI: | InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2 | |
| Standard InChI Key: | UZHSEJADLWPNLE-UHFFFAOYSA-N | |
| SMILES: | C=CCN1CCC23C4(C1Cc1c3c(OC2C(=O)CC4)c(cc1)O)O | |
Molecular propeties
| ||
| AlogP: | 1.3 | |
|---|---|---|
| Hydrogen bonds acceptors: | 5 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 5 | |
| Molecular Weight: | 327.15 | |
| Topological polar surface area: | 70 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.526 | |
| Number of carbons: | 19 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
|---|