(2S,3R,4S,5S,6R)-2-[[(1R)-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | c4cd2a09-5d8f-4507-acbb-84ac3060ece1 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[[(1R)-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O)O |
| SMILES (Isomeric) | CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| InChI | InChI=1S/C23H29NO8/c1-24-7-6-13-9-17(27)18(31-23-22(30)21(29)20(28)19(11-25)32-23)10-15(13)16(24)8-12-2-4-14(26)5-3-12/h2-5,9-10,16,19-23,25-30H,6-8,11H2,1H3/t16-,19-,20-,21+,22-,23-/m1/s1 |
| InChI Key | HWKIERCNYOLMLM-FHCTVQHNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H29NO8 |
| Molecular Weight | 447.50 g/mol |
| Exact Mass | 447.18931688 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[[(1R)-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/e437dac0-85d0-11ee-9422-3b51ef6a344c.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-[[(1R)-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| 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 | 99.03% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.12% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.11% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.89% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 95.46% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.35% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.92% | 91.49% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.58% | 93.40% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.08% | 93.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.13% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.63% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.80% | 90.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 88.48% | 95.78% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.45% | 99.17% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 87.96% | 85.00% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 87.94% | 96.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.01% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.95% | 95.93% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.00% | 90.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.95% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.49% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.89% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.57% | 83.82% |
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.
| Phellodendron amurense |
| PubChem | 163040028 |
| LOTUS | LTS0165635 |
| wikiData | Q105034680 |