6,7-dimethoxy-8-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinoline
| Internal ID | ae491b6c-1e84-4f1d-95a5-99e320c90a3b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers |
| IUPAC Name | 6,7-dimethoxy-8-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinoline |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H30N2O4/c1-24-8-6-15-10-20(19(26-3)12-17(15)13-24)29-22-18-14-25(2)9-7-16(18)11-21(27-4)23(22)28-5/h10-12H,6-9,13-14H2,1-5H3 |
| InChI Key | UOYCGRPJZBGZHR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30N2O4 |
| Molecular Weight | 398.50 g/mol |
| Exact Mass | 398.22055744 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.48 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 6,7-dimethoxy-8-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinoline](https://plantaedb.com/storage/docs/compounds/2023/11/2071d630-865e-11ee-8878-978478c03408.jpg "2D Structure of 6,7-dimethoxy-8-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinoline")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9339 | 93.39% |
| Caco-2 | + | 0.9100 | 91.00% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5744 | 57.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9316 | 93.16% |
| OATP1B3 inhibitior | + | 0.9472 | 94.72% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.8437 | 84.37% |
| P-glycoprotein inhibitior | + | 0.6664 | 66.64% |
| P-glycoprotein substrate | + | 0.5097 | 50.97% |
| CYP3A4 substrate | + | 0.5360 | 53.60% |
| CYP2C9 substrate | + | 0.7825 | 78.25% |
| CYP2D6 substrate | + | 0.8198 | 81.98% |
| CYP3A4 inhibition | - | 0.8764 | 87.64% |
| CYP2C9 inhibition | - | 0.9604 | 96.04% |
| CYP2C19 inhibition | - | 0.9642 | 96.42% |
| CYP2D6 inhibition | - | 0.8653 | 86.53% |
| CYP1A2 inhibition | - | 0.8401 | 84.01% |
| CYP2C8 inhibition | - | 0.7837 | 78.37% |
| CYP inhibitory promiscuity | - | 0.9549 | 95.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6355 | 63.55% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9278 | 92.78% |
| Skin irritation | - | 0.7657 | 76.57% |
| Skin corrosion | - | 0.9451 | 94.51% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8743 | 87.43% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5409 | 54.09% |
| skin sensitisation | - | 0.8949 | 89.49% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.8122 | 81.22% |
| Acute Oral Toxicity (c) | III | 0.7367 | 73.67% |
| Estrogen receptor binding | + | 0.7943 | 79.43% |
| Androgen receptor binding | + | 0.5671 | 56.71% |
| Thyroid receptor binding | + | 0.5661 | 56.61% |
| Glucocorticoid receptor binding | + | 0.7132 | 71.32% |
| Aromatase binding | + | 0.6366 | 63.66% |
| PPAR gamma | - | 0.6045 | 60.45% |
| Honey bee toxicity | - | 0.9133 | 91.33% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8341 | 83.41% |
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 | 96.82% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 96.01% | 93.40% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 95.12% | 91.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.43% | 93.99% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.63% | 98.75% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 92.02% | 95.12% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.79% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.86% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.90% | 86.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.75% | 96.43% |
| CHEMBL267 | P12931 | Tyrosine-protein kinase SRC | 87.59% | 95.69% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.50% | 93.65% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.33% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.32% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.62% | 91.03% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 82.10% | 90.95% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 81.88% | 95.70% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.37% | 95.62% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.28% | 82.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.72% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.42% | 98.95% |
| CHEMBL258 | P06239 | Tyrosine-protein kinase LCK | 80.15% | 94.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21769433 |
| LOTUS | LTS0120736 |
| wikiData | Q105276630 |