Graveolinine
AlkaPlorer ID: AK007196
Synonym: ''
IUPAC Name: 2-(1,3-benzodioxol-5-yl)-4-methoxyquinoline
Structure
SMILES: COC1=CC(C2=CC=C3OCOC3=C2)=NC2=CC=CC=C12
InChI: InChI=1S/C17H13NO3/c1-19-16-9-14(18-13-5-3-2-4-12(13)16)11-6-7-15-17(8-11)21-10-20-15/h2-9H,10H2,1H3
InChIKey: QGCORDIPOBZNKC-UHFFFAOYSA-N
Reference
Cytotoxic and Antiplatelet Aggregation Principles of <i>Ruta Graveolens</i>
PubChem CID: 11044132
CAS: 4179-37-7
LOTUS: LTS0079592
SuperNatural Ⅲ: SN0304461
COCONUT: CNP0400488
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Ruta chalepensis | Ruta | Rutaceae | Sapindales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 279.295
TPSA？: 40.58
MolLogP？: 3.639100000000002
Number of H-Donors: 0
Number of H-Acceptors: 4
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Electrophorus electricus | Acetylcholinesterase | IC50 | 36300.0 | nM | 10.1016/j.bmc.2019.115190 |
| Equus caballus | Cholinesterase | IC50 | 28200.0 | nM | 10.1016/j.bmc.2019.115190 |
| Homo sapiens | Amyloid-beta A4 protein | Inhibition | 26.92 | % | 10.1016/j.bmc.2019.115190 |
| Homo sapiens | HepG2 | IC50 | 50000.0 | nM | 10.1016/j.bmc.2019.115190 |
| Homo sapiens | HepG2 | Inhibition | 8.76 | % | 10.1016/j.bmc.2019.115190 |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | 16.0 | ug.mL-1 | 10.1016/j.ejmech.2011.12.029 |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | 16.0 | ug.mL-1 | 10.1016/j.ejmech.2017.06.005 |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | 16.0 | ug.mL-1 | 10.1016/j.ejmech.2022.114173 |
| Rattus norvegicus | PC-12 | IC50 | 50000.0 | nM | 10.1016/j.bmc.2019.115190 |
| Rattus norvegicus | PC-12 | Inhibition | 5.0 | % | 10.1016/j.bmc.2019.115190 |
| None | Unchecked | Ratio IC50 | 1.3 | None | 10.1016/j.bmc.2019.115190 |