(1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-7-ol
| Internal ID | 0b33f639-abfb-4c22-912c-916288d61821 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines |
| IUPAC Name | (1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-7-ol |
| SMILES (Canonical) | C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC)[O-] |
| SMILES (Isomeric) | C[N+]1(CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)OC)[O-] |
| InChI | InChI=1S/C19H23NO5/c1-20(23)7-6-13-10-19(25-3)17(22)11-14(13)15(20)8-12-4-5-18(24-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-,20?/m0/s1 |
| InChI Key | JLMWCKYUUMRSRK-OOJLDXBWSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C19H23NO5 |
| Molecular Weight | 345.40 g/mol |
| Exact Mass | 345.15762283 g/mol |
| Topological Polar Surface Area (TPSA) | 77.00 Ų |
| XlogP | 2.50 |
| (1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-7-ol |
| MLS000697716 |
| CHEMBL1402907 |
| CHEBI:93907 |
| HMS2226C03 |
| SMR000445616 |
| Q27165661 |
![2D Structure of (1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-7-ol](https://plantaedb.com/storage/docs/compounds/2023/11/4645c9e0-8324-11ee-8eb4-6fb73e351f0f.jpg "2D Structure of (1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-2-oxido-3,4-dihydro-1H-isoquinolin-2-ium-7-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 | 98.94% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.16% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.49% | 93.99% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.08% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.44% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.75% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.35% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.21% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.14% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.64% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.55% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.28% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.61% | 92.94% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 84.81% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.76% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.85% | 97.25% |
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.
| Pachygone ovata |
| PubChem | 13020032 |
| LOTUS | LTS0204503 |
| wikiData | Q27165661 |