1-(4-Hydroxybenzyl)-6,7-methylenedioxy-2-methylisoquinolinium trifluoroacetate
AlkaPlorer ID: AK003355
Synonym: None
IUPAC Name: 4-[(6-methyl-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)methyl]phenol;2,2,2-trifluoroacetate
Structure
SMILES: C[N+]1=C(C2=CC3=C(C=C2C=C1)OCO3)CC4=CC=C(C=C4)O.C(=O)(C(F)(F)F)[O-]
InChI: InChI=1S/C18H15NO3.C2HF3O2/c1-19-7-6-13-9-17-18(22-11-21-17)10-15(13)16(19)8-12-2-4-14(20)5-3-12;3-2(4,5)1(6)7/h2-7,9-10H,8,11H2,1H3;(H,6,7)
InChIKey: FHICXRSAKZEHGE-UHFFFAOYSA-N
Reference
Antimalarial Benzylisoquinoline Alkaloid from the Rainforest Tree Doryphora sassafras
PubChem CID: 44254794
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Doryphora sassafras | Doryphora | Atherospermataceae | Laurales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 407.344
TPSA？: 82.7
MolLogP？: 1.988
Number of H-Donors: 1
Number of H-Acceptors: 5
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HEK293 | Activity | 0.0 | % | 10.1021/np9002564 |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 3000.0 | nM | 10.1021/np9002564 |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 4400.0 | nM | 10.1021/np9002564 |
| None | NON-PROTEIN TARGET | Selectivity Index | 27.0 | None | 10.1021/np9002564 |
| None | NON-PROTEIN TARGET | Selectivity Index | 40.0 | None | 10.1021/np9002564 |