4-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3,4-trimethoxyphenoxy]-6-[(2,3-dimethoxyphenyl)methyl]-[1,3]dioxolo[4,5-f]isoquinoline
| Internal ID | 3887a5c5-ecfa-41d4-a800-96e953865f1d |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines |
| IUPAC Name | 4-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3,4-trimethoxyphenoxy]-6-[(2,3-dimethoxyphenyl)methyl]-[1,3]dioxolo[4,5-f]isoquinoline |
| SMILES (Canonical) | CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C(=C3OC)OC)OC)OC4=C5C(=C6C=CN=C(C6=C4)CC7=C(C(=CC=C7)OC)OC)OCO5)OC)OC |
| SMILES (Isomeric) | CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C(=C3OC)OC)OC)OC4=C5C(=C6C=CN=C(C6=C4)CC7=C(C(=CC=C7)OC)OC)OCO5)OC)OC |
| InChI | InChI=1S/C41H44N2O10/c1-43-15-13-23-18-32(45-3)33(46-4)20-27(23)30(43)17-25-19-34(39(49-7)41(50-8)37(25)48-6)53-35-21-28-26(38-40(35)52-22-51-38)12-14-42-29(28)16-24-10-9-11-31(44-2)36(24)47-5/h9-12,14,18-21,30H,13,15-17,22H2,1-8H3/t30-/m1/s1 |
| InChI Key | ZMOQZKRVYQLURK-SSEXGKCCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H44N2O10 |
| Molecular Weight | 724.80 g/mol |
| Exact Mass | 724.29959560 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 7.18 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 4-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3,4-trimethoxyphenoxy]-6-[(2,3-dimethoxyphenyl)methyl]-[1,3]dioxolo[4,5-f]isoquinoline](https://plantaedb.com/storage/docs/compounds/2023/11/9bd57d70-8584-11ee-ae71-c74b5dee5625.jpg "2D Structure of 4-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3,4-trimethoxyphenoxy]-6-[(2,3-dimethoxyphenyl)methyl]-[1,3]dioxolo[4,5-f]isoquinoline")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9116 | 91.16% |
| Caco-2 | - | 0.7545 | 75.45% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.3520 | 35.20% |
| OATP2B1 inhibitior | - | 0.5547 | 55.47% |
| OATP1B1 inhibitior | + | 0.9059 | 90.59% |
| OATP1B3 inhibitior | + | 0.9325 | 93.25% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9909 | 99.09% |
| P-glycoprotein inhibitior | + | 0.9244 | 92.44% |
| P-glycoprotein substrate | + | 0.8066 | 80.66% |
| CYP3A4 substrate | + | 0.7206 | 72.06% |
| CYP2C9 substrate | - | 0.6036 | 60.36% |
| CYP2D6 substrate | + | 0.5641 | 56.41% |
| CYP3A4 inhibition | + | 0.6451 | 64.51% |
| CYP2C9 inhibition | - | 0.8528 | 85.28% |
| CYP2C19 inhibition | - | 0.6605 | 66.05% |
| CYP2D6 inhibition | - | 0.6600 | 66.00% |
| CYP1A2 inhibition | - | 0.7390 | 73.90% |
| CYP2C8 inhibition | + | 0.7534 | 75.34% |
| CYP inhibitory promiscuity | + | 0.7246 | 72.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5875 | 58.75% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9257 | 92.57% |
| Skin irritation | - | 0.8180 | 81.80% |
| Skin corrosion | - | 0.9523 | 95.23% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9095 | 90.95% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.6600 | 66.00% |
| skin sensitisation | - | 0.8823 | 88.23% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8092 | 80.92% |
| Acute Oral Toxicity (c) | III | 0.7722 | 77.22% |
| Estrogen receptor binding | + | 0.8608 | 86.08% |
| Androgen receptor binding | + | 0.6622 | 66.22% |
| Thyroid receptor binding | + | 0.6534 | 65.34% |
| Glucocorticoid receptor binding | + | 0.8150 | 81.50% |
| Aromatase binding | + | 0.6774 | 67.74% |
| PPAR gamma | + | 0.7432 | 74.32% |
| Honey bee toxicity | - | 0.7591 | 75.91% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9044 | 90.44% |
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% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.25% | 85.14% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.74% | 95.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.17% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 94.74% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.66% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.80% | 98.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.69% | 91.49% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 92.61% | 94.03% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 92.26% | 89.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.84% | 98.95% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 91.45% | 95.71% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 90.79% | 90.95% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 89.28% | 91.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.88% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 88.83% | 100.00% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 88.67% | 95.12% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.62% | 95.89% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 88.06% | 92.38% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.60% | 93.99% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.99% | 96.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.66% | 93.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.63% | 89.00% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 85.74% | 87.50% |
| CHEMBL2083 | P15090 | Fatty acid binding protein adipocyte | 85.15% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.72% | 95.56% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 84.56% | 96.69% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 84.22% | 91.43% |
| CHEMBL2319 | P06870 | Kallikrein 1 | 83.51% | 90.95% |
| CHEMBL1938212 | Q9UPP1 | Histone lysine demethylase PHF8 | 83.12% | 98.33% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 82.78% | 92.50% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 82.75% | 82.67% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 82.58% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.25% | 99.18% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.34% | 92.98% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.33% | 93.65% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.09% | 93.04% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 80.72% | 95.78% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 80.58% | 92.38% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.52% | 96.39% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.46% | 99.17% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.42% | 95.83% |
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.
| Isopyrum thalictroides |
| PubChem | 163106912 |
| LOTUS | LTS0109198 |
| wikiData | Q105379614 |