2,3-Dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride;dihydrate
| Internal ID | 0d8e82a8-33ce-45bb-87be-1cbde090d1e8 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Phenanthridines and derivatives |
| IUPAC Name | 2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride;dihydrate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H18NO4.ClH.2H2O/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22;;;/h4-10H,11H2,1-3H3;1H;2*1H2/q+1;;;/p-1 |
| InChI Key | PQPVLDHNJRFDHC-UHFFFAOYSA-M |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22ClNO6 |
| Molecular Weight | 419.90 g/mol |
| Exact Mass | 419.1135651 g/mol |
| Topological Polar Surface Area (TPSA) | 42.80 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.93 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2,3-Dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride;dihydrate](https://plantaedb.com/storage/docs/compounds/2023/07/23-dimethoxy-12-methyl-13benzodioxolo56-cphenanthridin-12-iumchloridedihydrate.jpg "2D Structure of 2,3-Dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium;chloride;dihydrate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6548 | 65.48% |
| Caco-2 | + | 0.9525 | 95.25% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Nucleus | 0.7544 | 75.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9512 | 95.12% |
| OATP1B3 inhibitior | + | 0.9204 | 92.04% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8472 | 84.72% |
| P-glycoprotein inhibitior | + | 0.7710 | 77.10% |
| P-glycoprotein substrate | - | 0.5938 | 59.38% |
| CYP3A4 substrate | - | 0.5063 | 50.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8065 | 80.65% |
| CYP3A4 inhibition | - | 0.7975 | 79.75% |
| CYP2C9 inhibition | - | 0.7739 | 77.39% |
| CYP2C19 inhibition | + | 0.7217 | 72.17% |
| CYP2D6 inhibition | + | 0.6198 | 61.98% |
| CYP1A2 inhibition | + | 0.7460 | 74.60% |
| CYP2C8 inhibition | + | 0.5530 | 55.30% |
| CYP inhibitory promiscuity | + | 0.7757 | 77.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8921 | 89.21% |
| Carcinogenicity (trinary) | Danger | 0.3836 | 38.36% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.8015 | 80.15% |
| Skin irritation | - | 0.7975 | 79.75% |
| Skin corrosion | - | 0.9367 | 93.67% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6941 | 69.41% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.8625 | 86.25% |
| skin sensitisation | - | 0.8642 | 86.42% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6047 | 60.47% |
| Acute Oral Toxicity (c) | III | 0.6138 | 61.38% |
| Estrogen receptor binding | + | 0.8703 | 87.03% |
| Androgen receptor binding | + | 0.7081 | 70.81% |
| Thyroid receptor binding | + | 0.7237 | 72.37% |
| Glucocorticoid receptor binding | + | 0.8927 | 89.27% |
| Aromatase binding | - | 0.5957 | 59.57% |
| PPAR gamma | + | 0.7564 | 75.64% |
| Honey bee toxicity | - | 0.8339 | 83.39% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.7678 | 76.78% |
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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.66% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.45% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.29% | 92.94% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.66% | 89.62% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 89.67% | 92.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.44% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.37% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.34% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.69% | 94.80% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.46% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.82% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.29% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.16% | 96.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.85% | 94.75% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 85.72% | 89.44% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 82.65% | 85.49% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.86% | 96.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.76% | 93.99% |
| CHEMBL240 | Q12809 | HERG | 81.04% | 89.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.91% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.74% | 95.89% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 80.43% | 82.67% |
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