(2S,4S)-2'-[4-[[(1R)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-10,11-dimethoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one
| Internal ID | 2be1a66c-109a-455b-8dcd-1b55e407fe81 |
| Taxonomy | Alkaloids and derivatives > Proaporphines |
| IUPAC Name | (2S,4S)-2'-[4-[[(1R)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-10,11-dimethoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one |
| SMILES (Canonical) | CN1CCC2=CC(=C(C3=C2C1CC34C=CC(=O)C(=C4)OC5=CC=C(C=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O)OC)OC |
| SMILES (Isomeric) | CN1CCC2=CC(=C(C3=C2[C@@H]1C[C@@]34C=CC(=O)C(=C4)OC5=CC=C(C=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O)OC)OC |
| InChI | InChI=1S/C37H40N2O6/c1-38-14-11-23-17-31(42-3)30(41)19-26(23)27(38)16-22-6-8-25(9-7-22)45-33-21-37(13-10-29(33)40)20-28-34-24(12-15-39(28)2)18-32(43-4)36(44-5)35(34)37/h6-10,13,17-19,21,27-28,41H,11-12,14-16,20H2,1-5H3/t27-,28+,37-/m1/s1 |
| InChI Key | KJCQZBUNNXWJCE-UBISDZRYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H40N2O6 |
| Molecular Weight | 608.70 g/mol |
| Exact Mass | 608.28863700 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of (2S,4S)-2'-[4-[[(1R)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-10,11-dimethoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one](https://plantaedb.com/storage/docs/compounds/2023/11/7b2a68c0-85a1-11ee-b168-e96fbd57c1f5.jpg "2D Structure of (2S,4S)-2'-[4-[[(1R)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-10,11-dimethoxy-5-methylspiro[5-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-2,4'-cyclohexa-2,5-diene]-1'-one")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.69% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.46% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.49% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.02% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.78% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.16% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.57% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.44% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 95.02% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.19% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.97% | 86.33% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 93.48% | 91.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.45% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.80% | 96.77% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.56% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.78% | 90.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.76% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.08% | 97.25% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 91.07% | 91.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.62% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.42% | 97.09% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 90.06% | 96.69% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 89.84% | 95.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.47% | 99.17% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.99% | 95.62% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 86.13% | 90.95% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 85.51% | 96.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.71% | 91.07% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 84.13% | 91.96% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.12% | 99.15% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.57% | 82.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.56% | 90.71% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 83.01% | 96.76% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 82.57% | 95.52% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.42% | 95.53% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.18% | 90.24% |
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.
| Berberis empetrifolia |
| PubChem | 163017516 |
| LOTUS | LTS0185663 |
| wikiData | Q105141787 |