1,6,7-Isoquinolinetriol; 3,4-Dihydro, methylene ether
AlkaPlorer ID: AK025780
Synonym: 7,8-Dihydro-1,3-dioxolo[4,5-g]isoquinolin-5(6H)-one, Noroxyhydrastinine, 3,4-Dihydro-6,7-methylenedioxy-1(2H)-isoquinolinone
IUPAC Name: 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one
Structure
SMILES: OC1=NCCC2=C1C=C1OCOC1=C2
InChI: InChI=1S/C10H9NO3/c12-10-7-4-9-8(13-5-14-9)3-6(7)1-2-11-10/h3-4H,1-2,5H2,(H,11,12)
InChIKey: VSOJKDUWYQCWFM-UHFFFAOYSA-N
Reference
PubChem CID: 89047
CAS: 21796-14-5
LOTUS: LTS0032242
SuperNatural Ⅲ: SN0398934
NPASS: NPC77572
COCONUT: CNP0226598
Source
Properties Information
Molecule Weight: 191.186
TPSA？: 51.05000000000001
MolLogP？: 1.2759999999999998
Number of H-Donors: 1
Number of H-Acceptors: 3
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bacillus subtilis (strain 168) | ATP-dependent Clp protease proteolytic subunit | Potency | 19952.6 | nM | None |
| Candida albicans | Candida albicans | Activity | nan | None | 10.1021/np50007a014 |
| Escherichia coli | Escherichia coli | Activity | nan | None | 10.1021/np50007a014 |
| Escherichia coli K-12 | Beta-lactamase AmpC | Potency | 56234.1 | nM | None |
| Homo sapiens | Chromobox protein homolog 1 | Potency | 39810.7 | nM | None |
| Homo sapiens | GES1 | IC50 | 150000.0 | nM | 10.1016/j.bmc.2022.116705 |
| Homo sapiens | HGC-27 | IC50 | 120000.0 | nM | 10.1016/j.bmc.2022.116705 |
| Homo sapiens | Lysine-specific demethylase 4D-like | Potency | 31622.8 | nM | None |
| Homo sapiens | MGC-803 | IC50 | 150000.0 | nM | 10.1016/j.bmc.2022.116705 |
| Homo sapiens | Muscleblind-like protein 1 | Potency | 891.3 | nM | None |
| Klebsiella pneumoniae | Klebsiella pneumoniae | Activity | nan | None | 10.1021/np50007a014 |
| Mycolicibacterium smegmatis | Mycolicibacterium smegmatis | Activity | nan | None | 10.1021/np50007a014 |
| Plasmodium falciparum | Plasmodium falciparum | Potency | 9285.0 | nM | None |
| Salmonella enterica subsp. enterica serovar Gallinarum | Salmonella enterica subsp. enterica serovar Gallinarum | Activity | nan | None | 10.1021/np50007a014 |
| Staphylococcus aureus | Staphylococcus aureus | Activity | nan | None | 10.1021/np50007a014 |