(6aS)-9-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4,5-dimethoxyphenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-ol
| Internal ID | b1e06b54-431a-4749-afd1-a4a4f6c6499e |
| Taxonomy | Alkaloids and derivatives > Aporphines |
| IUPAC Name | (6aS)-9-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4,5-dimethoxyphenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-ol |
| SMILES (Canonical) | CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2O)OC)OC)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC |
| SMILES (Isomeric) | CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4C3=C(C(=C2O)OC)OC)OC)OC5=CC(=C(C=C5C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC |
| InChI | InChI=1S/C41H48N2O9/c1-42-12-10-22-16-31(45-3)33(47-5)19-26(22)28(42)15-24-18-32(46-4)35(49-7)21-30(24)52-36-17-23-14-29-37-25(11-13-43(29)2)39(44)41(51-9)40(50-8)38(37)27(23)20-34(36)48-6/h16-21,28-29,44H,10-15H2,1-9H3/t28-,29-/m0/s1 |
| InChI Key | FNNBOIBKFDQUGB-VMPREFPWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H48N2O9 |
| Molecular Weight | 712.80 g/mol |
| Exact Mass | 712.33598111 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 6.30 |
| There are no found synonyms. |
![2D Structure of (6aS)-9-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4,5-dimethoxyphenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/45a685e0-873c-11ee-ad8b-b72a3cf8daed.jpg "2D Structure of (6aS)-9-[2-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-4,5-dimethoxyphenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-ol")
| 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 | 99.44% | 96.09% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 98.50% | 91.79% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 97.67% | 95.62% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 96.16% | 91.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.81% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.59% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.87% | 91.11% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 91.92% | 91.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.78% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.60% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.87% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.87% | 95.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.86% | 98.75% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 90.05% | 95.12% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.04% | 89.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.50% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.22% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.16% | 99.17% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 87.96% | 88.48% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.53% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.38% | 95.56% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 85.86% | 95.34% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.77% | 89.50% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 82.23% | 92.38% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 82.18% | 94.05% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.68% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.46% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.34% | 89.00% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 80.95% | 83.14% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 80.60% | 90.95% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.12% | 82.38% |
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.
| Thalictrum revolutum |
| PubChem | 21763780 |
| LOTUS | LTS0197503 |
| wikiData | Q104998381 |