Hydrastine
AlkaPlorer ID: AK006243
Synonym: '', 'alpha-Hydrastine', 'beta-Hydrastine', '6,7-Dimethoxy-3-(6-methyl-5,6,7,8-tetrahydro-1,3dioxolo4,5-gisoquinolin-5-yl)-3H-isobenzofuran-1-one', 'SMR000518978', '(-)-alpha-hydrastine', 'MLSMR', '(-)-alpha-Hydrastine', '(3S)-6,7-dimethoxy-3-(5R)-6-methyl-7,8-dihydro-5H-1,3dioxolo4,5-gisoquinolin-5-yl-3H-2-benzofuran-1-one', 'MLS001210424'
IUPAC Name: (3S)-6,7-dimethoxy-3-(6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one
Structure
SMILES: COC1=CC=C2C(=C1OC)C(=O)O[C@@H]2C1C2=CC3=C(C=C2CCN1C)OCO3
InChI: InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18?,19-/m0/s1
InChIKey: JZUTXVTYJDCMDU-GGYWPGCISA-N
Source
Properties Information
Molecule Weight: 383.4000000000002
TPSA？: 66.46000000000001
MolLogP？: 2.873200000000001
Number of H-Donors: 0
Number of H-Acceptors: 7
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Candida albicans | Candida albicans | Activity | nan | None | 10.1021/np9701889 |
| Escherichia coli | Escherichia coli | Activity | nan | None | 10.1021/np9701889 |
| Homo sapiens | Cytochrome P450 3A4 | Potency | 2511.9 | nM | None |
| Klebsiella pneumoniae | Klebsiella pneumoniae | Activity | nan | None | 10.1021/np9701889 |
| Mycolicibacterium smegmatis | Mycolicibacterium smegmatis | Activity | nan | None | 10.1021/np9701889 |
| Pseudomonas aeruginosa | Pseudomonas aeruginosa | Activity | nan | None | 10.1021/np9701889 |
| Salmonella enterica subsp. enterica serovar Gallinarum | Salmonella enterica subsp. enterica serovar Gallinarum | Activity | nan | None | 10.1021/np9701889 |
| Staphylococcus aureus | Staphylococcus aureus | Activity | nan | None | 10.1021/np9701889 |
| None | Unchecked | Potency | 1584.9 | nM | None |