(6aR)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol
| Internal ID | a2c6cdb9-edcf-4296-b7b4-92dfe6e690a4 |
| Taxonomy | Alkaloids and derivatives > Aporphines |
| IUPAC Name | (6aR)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol |
| SMILES (Canonical) | C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)O)OC)C |
| SMILES (Isomeric) | C[N+]1(CCC2=CC(=C(C3=C2[C@H]1CC4=C3C(=C(C=C4)OC)O)O)OC)C |
| InChI | InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m1/s1 |
| InChI Key | YLRXAIKMLINXQY-CYBMUJFWSA-O |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24NO4+ |
| Molecular Weight | 342.40 g/mol |
| Exact Mass | 342.17053325 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.01 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (6aR)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol](https://plantaedb.com/storage/docs/compounds/2023/07/6ar-210-dimethoxy-66-dimethyl-566a7-tetrahydro-4h-dibenzodegquinolin-6-ium-111-diol.jpg "2D Structure of (6aR)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9598 | 95.98% |
| Caco-2 | + | 0.7448 | 74.48% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4996 | 49.96% |
| OATP2B1 inhibitior | - | 0.8544 | 85.44% |
| OATP1B1 inhibitior | + | 0.9156 | 91.56% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.5817 | 58.17% |
| P-glycoprotein inhibitior | - | 0.7445 | 74.45% |
| P-glycoprotein substrate | - | 0.7215 | 72.15% |
| CYP3A4 substrate | + | 0.5829 | 58.29% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | + | 0.5000 | 50.00% |
| CYP3A4 inhibition | - | 0.9015 | 90.15% |
| CYP2C9 inhibition | - | 0.8997 | 89.97% |
| CYP2C19 inhibition | - | 0.8657 | 86.57% |
| CYP2D6 inhibition | - | 0.5128 | 51.28% |
| CYP1A2 inhibition | - | 0.6378 | 63.78% |
| CYP2C8 inhibition | + | 0.6118 | 61.18% |
| CYP inhibitory promiscuity | - | 0.9529 | 95.29% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7061 | 70.61% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.8190 | 81.90% |
| Skin irritation | - | 0.7697 | 76.97% |
| Skin corrosion | - | 0.9267 | 92.67% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7567 | 75.67% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | - | 0.8741 | 87.41% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.9078 | 90.78% |
| Acute Oral Toxicity (c) | III | 0.6802 | 68.02% |
| Estrogen receptor binding | + | 0.7499 | 74.99% |
| Androgen receptor binding | + | 0.7216 | 72.16% |
| Thyroid receptor binding | + | 0.7242 | 72.42% |
| Glucocorticoid receptor binding | + | 0.7862 | 78.62% |
| Aromatase binding | + | 0.6536 | 65.36% |
| PPAR gamma | + | 0.7966 | 79.66% |
| Honey bee toxicity | - | 0.9083 | 90.83% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5651 | 56.51% |
| Fish aquatic toxicity | + | 0.9329 | 93.29% |
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 | 97.87% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.75% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.27% | 93.99% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.17% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.45% | 92.94% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 92.22% | 91.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.86% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.04% | 95.89% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 89.76% | 88.48% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.39% | 95.56% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 89.27% | 95.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.07% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.73% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.61% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.90% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.62% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.52% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.82% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.57% | 92.62% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 83.56% | 91.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.13% | 97.09% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 80.37% | 95.78% |
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