(6aR)-1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-11-ol
| Internal ID | c869d86f-6a2d-4638-9a37-5cf65c79dd7e |
| Taxonomy | Alkaloids and derivatives > Aporphines |
| IUPAC Name | (6aR)-1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-11-ol |
| SMILES (Canonical) | C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC)C |
| SMILES (Isomeric) | C[N+]1(CCC2=CC(=C(C3=C2[C@H]1CC4=C3C(=C(C=C4)OC)O)OC)OC)C |
| InChI | InChI=1S/C21H25NO4/c1-22(2)9-8-13-11-16(25-4)21(26-5)19-17(13)14(22)10-12-6-7-15(24-3)20(23)18(12)19/h6-7,11,14H,8-10H2,1-5H3/p+1/t14-/m1/s1 |
| InChI Key | XQINTCORIZHGFD-CQSZACIVSA-O |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26NO4+ |
| Molecular Weight | 356.40 g/mol |
| Exact Mass | 356.18618331 g/mol |
| Topological Polar Surface Area (TPSA) | 47.90 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.31 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (6aR)-1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-11-ol](https://plantaedb.com/storage/docs/compounds/2023/07/6ar-1210-trimethoxy-66-dimethyl-566a7-tetrahydro-4h-dibenzodegquinolin-6-ium-11-ol.jpg "2D Structure of (6aR)-1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-11-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9450 | 94.50% |
| Caco-2 | + | 0.8674 | 86.74% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5336 | 53.36% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9233 | 92.33% |
| OATP1B3 inhibitior | + | 0.9482 | 94.82% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.5519 | 55.19% |
| P-glycoprotein inhibitior | - | 0.7531 | 75.31% |
| P-glycoprotein substrate | - | 0.7650 | 76.50% |
| CYP3A4 substrate | + | 0.6023 | 60.23% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | + | 0.5000 | 50.00% |
| CYP3A4 inhibition | - | 0.8857 | 88.57% |
| CYP2C9 inhibition | - | 0.9052 | 90.52% |
| CYP2C19 inhibition | - | 0.9115 | 91.15% |
| CYP2D6 inhibition | - | 0.5483 | 54.83% |
| CYP1A2 inhibition | - | 0.6854 | 68.54% |
| CYP2C8 inhibition | + | 0.6592 | 65.92% |
| CYP inhibitory promiscuity | - | 0.9647 | 96.47% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7138 | 71.38% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.8289 | 82.89% |
| Skin irritation | - | 0.7642 | 76.42% |
| Skin corrosion | - | 0.9240 | 92.40% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8063 | 80.63% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | - | 0.8785 | 87.85% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.9231 | 92.31% |
| Acute Oral Toxicity (c) | III | 0.7308 | 73.08% |
| Estrogen receptor binding | + | 0.7482 | 74.82% |
| Androgen receptor binding | + | 0.6829 | 68.29% |
| Thyroid receptor binding | + | 0.7227 | 72.27% |
| Glucocorticoid receptor binding | + | 0.7927 | 79.27% |
| Aromatase binding | + | 0.6092 | 60.92% |
| PPAR gamma | + | 0.7773 | 77.73% |
| Honey bee toxicity | - | 0.9023 | 90.23% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5651 | 56.51% |
| Fish aquatic toxicity | + | 0.9286 | 92.86% |
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 |
|---|---|---|---|---|
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 98.67% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.54% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.39% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.07% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.35% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.10% | 92.94% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 90.16% | 95.62% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 89.85% | 91.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.39% | 95.56% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 89.12% | 97.31% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 88.14% | 88.48% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.04% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.00% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.38% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.57% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.00% | 98.75% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.79% | 89.62% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 84.39% | 91.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.35% | 98.95% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.14% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.77% | 97.09% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.31% | 95.78% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 81.30% | 96.76% |
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