(1R)-7-[5-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxyphenoxy]-1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
| Internal ID | 505c0ed8-b919-471e-ac8d-034505a3b459 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines |
| IUPAC Name | (1R)-7-[5-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxyphenoxy]-1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline |
| SMILES (Canonical) | CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C(=C3)OC4=C(C(=C5CCN(C(C5=C4)CC6=CC(=C(C=C6)OC)OC)C)OC)OC)OC)OC)OC)OC |
| SMILES (Isomeric) | CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C(=C3)OC4=C(C(=C5CCN([C@@H](C5=C4)CC6=CC(=C(C=C6)OC)OC)C)OC)OC)OC)OC)OC)OC |
| InChI | InChI=1S/C42H52N2O9/c1-43-15-13-27-22-35(47-5)36(48-6)23-29(27)31(43)18-26-20-37(49-7)41(51-9)38(21-26)53-39-24-30-28(40(50-8)42(39)52-10)14-16-44(2)32(30)17-25-11-12-33(45-3)34(19-25)46-4/h11-12,19-24,31-32H,13-18H2,1-10H3/t31-,32+/m0/s1 |
| InChI Key | QAQKPFYSONCQAR-AJQTZOPKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H52N2O9 |
| Molecular Weight | 728.90 g/mol |
| Exact Mass | 728.36728124 g/mol |
| Topological Polar Surface Area (TPSA) | 89.60 Ų |
| XlogP | 6.90 |
| There are no found synonyms. |
![2D Structure of (1R)-7-[5-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxyphenoxy]-1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline](https://plantaedb.com/storage/docs/compounds/2023/11/dff60c10-8667-11ee-969c-2daa66d25e83.jpg "2D Structure of (1R)-7-[5-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxyphenoxy]-1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline")
| 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 | 99.16% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.13% | 85.14% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 96.15% | 95.12% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.76% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.30% | 98.95% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 91.18% | 92.98% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 91.13% | 96.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.91% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.56% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.49% | 93.99% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.78% | 97.25% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.28% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.22% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.92% | 94.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 86.82% | 92.68% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.55% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.53% | 90.00% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 86.11% | 90.95% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 86.02% | 91.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.02% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.00% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.29% | 92.62% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.81% | 89.50% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 82.79% | 97.50% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 81.89% | 94.05% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 81.09% | 97.43% |
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.
To see more specific details click the taxa you are interested in.
| Isopyrum thalictroides |
| PubChem | 162917940 |
| LOTUS | LTS0026800 |
| wikiData | Q105217566 |