4-[(8aR)-7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]phenol
AlkaPlorer ID: AK002050
Synonym: None
IUPAC Name: 4-[(8aR)-7-(3,4-dimethoxyphenyl)-1,2,3,5,8,8a-hexahydroindolizin-6-yl]phenol
Structure
SMILES: COC1=CC=C(C2=C(C3=CC=C(O)C=C3)CN3CCC[C@@H]3C2)C=C1OC
InChI: InChI=1S/C22H25NO3/c1-25-21-10-7-16(12-22(21)26-2)19-13-17-4-3-11-23(17)14-20(19)15-5-8-18(24)9-6-15/h5-10,12,17,24H,3-4,11,13-14H2,1-2H3/t17-/m1/s1
InChIKey: JOMCLUGDXHCAGV-QGZVFWFLSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Cynanchum | Apocynaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 351.44600000000014
TPSA？: 41.93000000000001
MolLogP？: 4.188300000000004
Number of H-Donors: 1
Number of H-Acceptors: 4
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Electrophorus electricus | Acetylcholinesterase | IC50 | 201520.0 | nM | 10.1016/j.bmc.2016.07.043 |
| Electrophorus electricus | Acetylcholinesterase | Inhibition | 51.41 | % | 10.1016/j.bmc.2016.07.043 |
| Equus caballus | Cholinesterase | IC50 | 166690.0 | nM | 10.1016/j.bmc.2016.07.043 |
| Equus caballus | Cholinesterase | Inhibition | 59.41 | % | 10.1016/j.bmc.2016.07.043 |
| None | NON-PROTEIN TARGET | IC50 | 403.0 | nM | 10.1021/np0106384 |
| None | NON-PROTEIN TARGET | IC50 | 425.0 | nM | 10.1021/np0106384 |
| None | Unchecked | Ratio IC50 | 0.83 | None | 10.1016/j.bmc.2016.07.043 |
| None | Unchecked | Ratio IC50 | 1.21 | None | 10.1016/j.bmc.2016.07.043 |