1-benzyl-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline;6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline;dihydrate
| Internal ID | cdc8fabd-80ba-41c6-9c66-309889db1a26 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines |
| IUPAC Name | 1-benzyl-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline;6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline;dihydrate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H25NO3.C18H21NO.2H2O/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14;1-19-11-10-15-13-16(20-2)8-9-17(15)18(19)12-14-6-4-3-5-7-14;;/h5-8,12-13,18H,9-11H2,1-4H3;3-9,13,18H,10-12H2,1-2H3;2*1H2 |
| InChI Key | VIPQOAYDNICQOQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H50N2O6 |
| Molecular Weight | 630.80 g/mol |
| Exact Mass | 630.36688732 g/mol |
| Topological Polar Surface Area (TPSA) | 45.40 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of 1-benzyl-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline;6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline;dihydrate](https://plantaedb.com/storage/docs/compounds/2023/07/6a98b480-262a-11ee-8ec7-69a19abf0c01.jpg "2D Structure of 1-benzyl-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline;6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline;dihydrate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 99.09% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.16% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.99% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.44% | 93.99% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 95.64% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.06% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.74% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.85% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.84% | 86.33% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 89.39% | 99.18% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 88.49% | 100.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 87.28% | 92.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.11% | 97.14% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 85.26% | 91.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.99% | 92.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.26% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.01% | 94.00% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 81.84% | 91.96% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.77% | 96.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.21% | 95.93% |
| CHEMBL2337 | P48067 | Glycine transporter 1 | 81.04% | 95.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.74% | 90.00% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.06% | 93.81% |
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