2-[4-[[(1S)-7-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-(methoxymethyl)phenol
Internal ID | 1ed2d5d7-ed4d-449f-87e3-eb00179bed15 |
Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines |
IUPAC Name | 2-[4-[[(1S)-7-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-(methoxymethyl)phenol |
SMILES (Canonical) | CN1CCC2=CC(=C(C(=C2C1)OC3=C(C=C4CCN(C(C4=C3)CC5=CC=C(C=C5)OC6=C(C=CC(=C6)COC)O)C)OC)OC)OC |
SMILES (Isomeric) | CN1CCC2=CC(=C(C(=C2C1)OC3=C(C=C4CCN([C@H](C4=C3)CC5=CC=C(C=C5)OC6=C(C=CC(=C6)COC)O)C)OC)OC)OC |
InChI | InChI=1S/C38H44N2O7/c1-39-15-13-27-20-36(44-5)38(45-6)37(30(27)22-39)47-35-21-29-26(19-34(35)43-4)14-16-40(2)31(29)17-24-7-10-28(11-8-24)46-33-18-25(23-42-3)9-12-32(33)41/h7-12,18-21,31,41H,13-17,22-23H2,1-6H3/t31-/m0/s1 |
InChI Key | CNXCXCAFBUHFSD-HKBQPEDESA-N |
Popularity | 0 references in papers |
Molecular Formula | C38H44N2O7 |
Molecular Weight | 640.80 g/mol |
Exact Mass | 640.31485175 g/mol |
Topological Polar Surface Area (TPSA) | 82.10 Ų |
XlogP | 5.90 |
There are no found synonyms. |
![2D Structure of 2-[4-[[(1S)-7-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-(methoxymethyl)phenol 2D Structure of 2-[4-[[(1S)-7-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-(methoxymethyl)phenol](https://plantaedb.com/storage/docs/compounds/2023/11/dc446340-86b1-11ee-9738-c35caff08ac6.jpg)
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 | 99.36% | 96.09% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.38% | 85.14% |
CHEMBL2535 | P11166 | Glucose transporter | 96.03% | 98.75% |
CHEMBL4208 | P20618 | Proteasome component C5 | 95.78% | 90.00% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.16% | 91.11% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.03% | 99.17% |
CHEMBL2056 | P21728 | Dopamine D1 receptor | 94.74% | 91.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.64% | 95.89% |
CHEMBL261 | P00915 | Carbonic anhydrase I | 94.53% | 96.76% |
CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.43% | 93.40% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.84% | 95.89% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.69% | 95.56% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.30% | 94.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.56% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 91.41% | 98.95% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 91.37% | 91.03% |
CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.21% | 93.99% |
CHEMBL5747 | Q92793 | CREB-binding protein | 90.52% | 95.12% |
CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 87.93% | 91.79% |
CHEMBL217 | P14416 | Dopamine D2 receptor | 87.87% | 95.62% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.01% | 99.15% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.98% | 86.33% |
CHEMBL3438 | Q05513 | Protein kinase C zeta | 86.41% | 88.48% |
CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 86.35% | 92.68% |
CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.16% | 93.65% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 84.51% | 91.49% |
CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 83.16% | 90.95% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.96% | 92.94% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.42% | 97.25% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.40% | 92.62% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.13% | 97.09% |
CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.80% | 80.78% |
CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 81.65% | 95.53% |
CHEMBL1808 | P12821 | Angiotensin-converting enzyme | 80.85% | 93.39% |
CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 80.82% | 95.34% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.81% | 100.00% |
CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.59% | 96.09% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 80.23% | 95.78% |
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 brandisiana |
PubChem | 162861977 |
LOTUS | LTS0168017 |
wikiData | Q104966403 |