(1R)-1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol
| Internal ID | ab86b163-4c50-42c2-8e09-460e7b97c2f0 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines |
| IUPAC Name | (1R)-1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H23NO4/c1-20-7-6-13-10-16(21)17(22)11-14(13)15(20)8-12-4-5-18(23-2)19(9-12)24-3/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m1/s1 |
| InChI Key | ZZYIFMUYXDOBLG-OAHLLOKOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H23NO4 |
| Molecular Weight | 329.40 g/mol |
| Exact Mass | 329.16270821 g/mol |
| Topological Polar Surface Area (TPSA) | 62.20 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.89 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1R)-1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol](https://plantaedb.com/storage/docs/compounds/2023/07/1r-1-34-dimethoxyphenylmethyl-2-methyl-34-dihydro-1h-isoquinoline-67-diol.jpg "2D Structure of (1R)-1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6220 | 62.20% |
| Caco-2 | + | 0.6541 | 65.41% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6280 | 62.80% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.9488 | 94.88% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.5443 | 54.43% |
| P-glycoprotein inhibitior | - | 0.7222 | 72.22% |
| P-glycoprotein substrate | + | 0.6050 | 60.50% |
| CYP3A4 substrate | + | 0.6185 | 61.85% |
| CYP2C9 substrate | + | 0.7865 | 78.65% |
| CYP2D6 substrate | + | 0.7790 | 77.90% |
| CYP3A4 inhibition | - | 0.9316 | 93.16% |
| CYP2C9 inhibition | - | 0.8926 | 89.26% |
| CYP2C19 inhibition | - | 0.9126 | 91.26% |
| CYP2D6 inhibition | + | 0.6702 | 67.02% |
| CYP1A2 inhibition | + | 0.6988 | 69.88% |
| CYP2C8 inhibition | - | 0.6000 | 60.00% |
| CYP inhibitory promiscuity | - | 0.9407 | 94.07% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7163 | 71.63% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9118 | 91.18% |
| Skin irritation | - | 0.7668 | 76.68% |
| Skin corrosion | - | 0.9328 | 93.28% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7626 | 76.26% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.8250 | 82.50% |
| skin sensitisation | - | 0.8870 | 88.70% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.9228 | 92.28% |
| Acute Oral Toxicity (c) | III | 0.7223 | 72.23% |
| Estrogen receptor binding | + | 0.6226 | 62.26% |
| Androgen receptor binding | - | 0.6979 | 69.79% |
| Thyroid receptor binding | + | 0.7444 | 74.44% |
| Glucocorticoid receptor binding | + | 0.7374 | 73.74% |
| Aromatase binding | - | 0.4827 | 48.27% |
| PPAR gamma | + | 0.6878 | 68.78% |
| Honey bee toxicity | - | 0.8811 | 88.11% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9068 | 90.68% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.32% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.19% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.04% | 98.95% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 93.43% | 96.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.34% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.65% | 93.99% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.04% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.86% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.97% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.81% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.36% | 90.00% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 87.55% | 95.12% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.35% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.19% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.53% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.33% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.18% | 91.49% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.75% | 93.40% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.86% | 99.17% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 83.47% | 94.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.82% | 97.25% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 82.67% | 91.00% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.75% | 97.50% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.18% | 91.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.12% | 92.62% |
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