1-(3',4'-Dihydroxybenzyl)-6,7-dimethoxyisoquinoline
| Internal ID | e33a2c36-7523-45d5-b8e6-2e547a1e8b79 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines |
| IUPAC Name | 4-[(6,7-dimethoxyisoquinolin-1-yl)methyl]benzene-1,2-diol |
| SMILES (Canonical) | COC1=C(C=C2C(=C1)C=CN=C2CC3=CC(=C(C=C3)O)O)OC |
| SMILES (Isomeric) | COC1=C(C=C2C(=C1)C=CN=C2CC3=CC(=C(C=C3)O)O)OC |
| InChI | InChI=1S/C18H17NO4/c1-22-17-9-12-5-6-19-14(13(12)10-18(17)23-2)7-11-3-4-15(20)16(21)8-11/h3-6,8-10,20-21H,7H2,1-2H3 |
| InChI Key | YMRONPDYRLPBFN-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H17NO4 |
| Molecular Weight | 311.30 g/mol |
| Exact Mass | 311.11575802 g/mol |
| Topological Polar Surface Area (TPSA) | 71.80 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.25 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9302 | 93.02% |
| Caco-2 | + | 0.7750 | 77.50% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Nucleus | 0.5107 | 51.07% |
| OATP2B1 inhibitior | - | 0.8516 | 85.16% |
| OATP1B1 inhibitior | + | 0.9417 | 94.17% |
| OATP1B3 inhibitior | + | 0.9712 | 97.12% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.4906 | 49.06% |
| P-glycoprotein inhibitior | - | 0.8366 | 83.66% |
| P-glycoprotein substrate | + | 0.6208 | 62.08% |
| CYP3A4 substrate | - | 0.5577 | 55.77% |
| CYP2C9 substrate | - | 0.8233 | 82.33% |
| CYP2D6 substrate | + | 0.4238 | 42.38% |
| CYP3A4 inhibition | - | 0.7026 | 70.26% |
| CYP2C9 inhibition | - | 0.8372 | 83.72% |
| CYP2C19 inhibition | - | 0.6236 | 62.36% |
| CYP2D6 inhibition | + | 0.9000 | 90.00% |
| CYP1A2 inhibition | + | 0.7696 | 76.96% |
| CYP2C8 inhibition | + | 0.8328 | 83.28% |
| CYP inhibitory promiscuity | + | 0.6131 | 61.31% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8810 | 88.10% |
| Carcinogenicity (trinary) | Non-required | 0.6451 | 64.51% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.7325 | 73.25% |
| Skin irritation | - | 0.7797 | 77.97% |
| Skin corrosion | - | 0.9485 | 94.85% |
| Ames mutagenesis | + | 0.7246 | 72.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4465 | 44.65% |
| Micronuclear | + | 0.7159 | 71.59% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.9070 | 90.70% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8727 | 87.27% |
| Acute Oral Toxicity (c) | II | 0.4492 | 44.92% |
| Estrogen receptor binding | + | 0.9144 | 91.44% |
| Androgen receptor binding | + | 0.7526 | 75.26% |
| Thyroid receptor binding | + | 0.8323 | 83.23% |
| Glucocorticoid receptor binding | + | 0.8274 | 82.74% |
| Aromatase binding | + | 0.8160 | 81.60% |
| PPAR gamma | + | 0.7408 | 74.08% |
| Honey bee toxicity | - | 0.8391 | 83.91% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5951 | 59.51% |
| Fish aquatic toxicity | - | 0.5777 | 57.77% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.90% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.24% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.86% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.74% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.73% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.63% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.95% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.08% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.94% | 86.33% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 90.47% | 95.12% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.30% | 92.94% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 88.83% | 95.39% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.38% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.18% | 92.62% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.96% | 93.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.51% | 94.45% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.29% | 90.24% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.92% | 90.20% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.71% | 98.95% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 82.20% | 94.03% |
| CHEMBL5014 | O43353 | Serine/threonine-protein kinase RIPK2 | 80.89% | 86.79% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.76% | 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 | 11560921 |
| LOTUS | LTS0116845 |
| wikiData | Q105350706 |