Dibenzo(a,g)quinolizinium, 5,6-dihydro-2,3,9,10-tetramethoxy-, hydroxide (1:1)
| Internal ID | aca09ffa-311c-4bc1-8580-850dc98ce184 |
| Taxonomy | Alkaloids and derivatives > Protoberberine alkaloids and derivatives |
| IUPAC Name | 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium hydroxide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H22NO4.H2O/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4;/h5-6,9-12H,7-8H2,1-4H3;1H2/q+1;/p-1 |
| InChI Key | FQXRAAFEBRSBND-UHFFFAOYSA-M |
| Popularity | 342 references in papers |
| Molecular Formula | C21H23NO5 |
| Molecular Weight | 369.40 g/mol |
| Exact Mass | 369.15762283 g/mol |
| Topological Polar Surface Area (TPSA) | 41.80 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 3.21 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| Calystigine |
| 131-04-4 |
| Palmatinium hydroxide |
| 6771L5MN8S |
| Dibenzo(a,g)quinolizinium, 5,6-dihydro-2,3,9,10-tetramethoxy-, hydroxide |
| Dibenzo[a,g]quinolizinium, 5,6-dihydro-2,3,9,10-tetramethoxy-, hydroxide (1:1) |
| DTXSID60156830 |
| dibenzo(a,g)quinolizinium, 5,6-dihydro-2,3,9,10-tetramethoxy-, hydroxide (1:1) |
| palmitine hydroxide |
| RefChem:920041 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5814 | 58.14% |
| Caco-2 | + | 0.9593 | 95.93% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6178 | 61.78% |
| OATP2B1 inhibitior | - | 0.8900 | 89.00% |
| OATP1B1 inhibitior | + | 0.9402 | 94.02% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8009 | 80.09% |
| P-glycoprotein inhibitior | + | 0.7382 | 73.82% |
| P-glycoprotein substrate | - | 0.5910 | 59.10% |
| CYP3A4 substrate | + | 0.5428 | 54.28% |
| CYP2C9 substrate | - | 0.8176 | 81.76% |
| CYP2D6 substrate | - | 0.7096 | 70.96% |
| CYP3A4 inhibition | - | 0.8646 | 86.46% |
| CYP2C9 inhibition | - | 0.9181 | 91.81% |
| CYP2C19 inhibition | - | 0.9116 | 91.16% |
| CYP2D6 inhibition | + | 0.7293 | 72.93% |
| CYP1A2 inhibition | - | 0.7872 | 78.72% |
| CYP2C8 inhibition | + | 0.4497 | 44.97% |
| CYP inhibitory promiscuity | - | 0.7521 | 75.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5901 | 59.01% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9332 | 93.32% |
| Skin irritation | - | 0.7607 | 76.07% |
| Skin corrosion | - | 0.9441 | 94.41% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6499 | 64.99% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.9037 | 90.37% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8141 | 81.41% |
| Acute Oral Toxicity (c) | III | 0.7557 | 75.57% |
| Estrogen receptor binding | + | 0.9416 | 94.16% |
| Androgen receptor binding | + | 0.8055 | 80.55% |
| Thyroid receptor binding | + | 0.5487 | 54.87% |
| Glucocorticoid receptor binding | + | 0.8081 | 80.81% |
| Aromatase binding | - | 0.8514 | 85.14% |
| PPAR gamma | - | 0.5327 | 53.27% |
| Honey bee toxicity | - | 0.8832 | 88.32% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.7634 | 76.34% |
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 |
|---|---|---|---|---|
| CHEMBL5747 | Q92793 | CREB-binding protein | 94.85% | 95.12% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.00% | 91.49% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.88% | 93.99% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.64% | 89.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.35% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.11% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.58% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.85% | 94.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 88.30% | 96.09% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 87.30% | 92.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.28% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.68% | 86.33% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 84.16% | 94.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.69% | 98.95% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 83.18% | 91.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.98% | 91.11% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 82.92% | 96.76% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.57% | 94.75% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 82.39% | 92.98% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 82.24% | 85.49% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.21% | 96.67% |
| CHEMBL4158 | P49327 | Fatty acid synthase | 80.46% | 82.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.19% | 96.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.09% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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