Neothalibrine
AlkaPlorer ID: AK001137
Synonym: None
IUPAC Name: (1S)-1-[[3-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxyphenyl]methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
Structure
SMILES: CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@H]5C6=CC(=C(C=C6CCN5C)OC)O)OC)OC)OC
InChI: InChI=1S/C38H44N2O6/c1-39-16-14-27-21-36(44-5)37(45-6)23-30(27)31(39)17-24-7-10-28(11-8-24)46-38-19-25(9-12-34(38)42-3)18-32-29-22-33(41)35(43-4)20-26(29)13-15-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m0/s1
InChIKey: SRSSHSQCHFGYCO-ACHIHNKUSA-N
Reference
PubChem CID: 13891923
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Phaeanthus vietnamensis | Phaeanthus | Annonaceae | Magnoliales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 624.7780000000004
TPSA？: 72.86000000000001
MolLogP？: 6.76230000000001
Number of H-Donors: 1
Number of H-Acceptors: 8
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Candida albicans | Candida albicans | Activity | nan | None | 10.1021/np50007a014 |
| Escherichia coli | Escherichia coli | Activity | nan | None | 10.1021/np50007a014 |
| Homo sapiens | KB | ED50 | 10100.0 | nM | 10.1021/np980144f |
| Klebsiella pneumoniae | Klebsiella pneumoniae | Activity | nan | None | 10.1021/np50007a014 |
| Mycolicibacterium smegmatis | Mycolicibacterium smegmatis | Activity | 1000.0 | ug ml-1 | 10.1021/np50007a014 |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 47.0 | nM | 10.1021/np980144f |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 135.0 | nM | 10.1021/np980144f |
| Salmonella enterica subsp. enterica serovar Gallinarum | Salmonella enterica subsp. enterica serovar Gallinarum | Activity | nan | None | 10.1021/np50007a014 |
| Staphylococcus aureus | Staphylococcus aureus | Activity | 1000.0 | ug ml-1 | 10.1021/np50007a014 |
| None | Unchecked | Selectivity Index | 75.0 | None | 10.1021/np980144f |
| None | Unchecked | Selectivity Index | 215.0 | None | 10.1021/np980144f |