(1S)-1-{[4-(5-{[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl}-2-methoxyphenoxy)phenyl]methyl}-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
AlkaPlorer ID: AK021525
Synonym: None
IUPAC Name: (1S)-1-[[4-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
Structure
SMILES: COC1=CC2=C(C=C1O)[C@H](CC1=CC=C(OC3=CC(C[C@@H]4C5=CC(OC)=C(OC)C=C5CCN4C)=CC=C3OC)C=C1)N(C)CC2
InChI: InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(43-4)33(41)22-29(26)31(39)17-24-7-10-28(11-8-24)46-38-19-25(9-12-34(38)42-3)18-32-30-23-37(45-6)36(44-5)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32+/m0/s1
InChIKey: MEETXPGMOAAZPG-AJQTZOPKSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aristolochia elegans | Aristolochia | Aristolochiaceae | Piperales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 624.7780000000001
TPSA？: 72.86
MolLogP？: 6.7623000000000095
Number of H-Donors: 1
Number of H-Acceptors: 8
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | KB | ED50 | 32100.0 | nM | 10.1021/np980144f |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 213.0 | nM | 10.1021/np980144f |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 227.0 | nM | 10.1021/np980144f |
| None | Unchecked | Selectivity Index | 140.0 | None | 10.1021/np980144f |
| None | Unchecked | Selectivity Index | 150.0 | None | 10.1021/np980144f |