1-(3,4-Dimethoxybenzyl)-6,7-dimethoxy-2-methylisoquinolinium
| Internal ID | c7e244aa-f80f-4320-92bb-4351055edda8 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines |
| IUPAC Name | 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-9,11-13H,10H2,1-5H3/q+1 |
| InChI Key | GLAAELKYFVHNPM-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C21H24NO4+ |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.17053325 g/mol |
| Topological Polar Surface Area (TPSA) | 40.80 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.29 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| XGK3BQ3C7N |
| 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium |
| CBDivE_002897 |
| SCHEMBL2460061 |
| CHEMBL1621723 |
| 1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methylisoquinolinium |
| 1-[(3,4-Dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methylisoquinolinium |
| STL565328 |
| AKOS003662610 |
| NCGC00246222-01 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8640 | 86.40% |
| Caco-2 | + | 0.9705 | 97.05% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Nucleus | 0.7865 | 78.65% |
| OATP2B1 inhibitior | - | 0.8777 | 87.77% |
| OATP1B1 inhibitior | + | 0.9273 | 92.73% |
| OATP1B3 inhibitior | + | 0.9494 | 94.94% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7812 | 78.12% |
| P-glycoprotein inhibitior | + | 0.7244 | 72.44% |
| P-glycoprotein substrate | + | 0.5723 | 57.23% |
| CYP3A4 substrate | + | 0.5093 | 50.93% |
| CYP2C9 substrate | - | 0.8233 | 82.33% |
| CYP2D6 substrate | + | 0.3791 | 37.91% |
| CYP3A4 inhibition | - | 0.6794 | 67.94% |
| CYP2C9 inhibition | - | 0.9013 | 90.13% |
| CYP2C19 inhibition | - | 0.7173 | 71.73% |
| CYP2D6 inhibition | + | 0.7166 | 71.66% |
| CYP1A2 inhibition | + | 0.5269 | 52.69% |
| CYP2C8 inhibition | + | 0.7910 | 79.10% |
| CYP inhibitory promiscuity | + | 0.5802 | 58.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9510 | 95.10% |
| Carcinogenicity (trinary) | Non-required | 0.5202 | 52.02% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9417 | 94.17% |
| Skin irritation | - | 0.7890 | 78.90% |
| Skin corrosion | - | 0.9538 | 95.38% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8721 | 87.21% |
| Micronuclear | + | 0.6159 | 61.59% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.9226 | 92.26% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8204 | 82.04% |
| Acute Oral Toxicity (c) | III | 0.6356 | 63.56% |
| Estrogen receptor binding | + | 0.9160 | 91.60% |
| Androgen receptor binding | + | 0.7346 | 73.46% |
| Thyroid receptor binding | + | 0.7486 | 74.86% |
| Glucocorticoid receptor binding | + | 0.7964 | 79.64% |
| Aromatase binding | - | 0.6120 | 61.20% |
| PPAR gamma | + | 0.5521 | 55.21% |
| Honey bee toxicity | - | 0.8148 | 81.48% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.6430 | 64.30% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.94% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.53% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.51% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.36% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.76% | 90.20% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 88.89% | 92.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.54% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.10% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.86% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.51% | 92.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.66% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.18% | 91.11% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 83.64% | 95.12% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.48% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.31% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.07% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.12% | 96.00% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 81.03% | 90.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.72% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 165013 |
| LOTUS | LTS0254794 |
| wikiData | Q105010657 |