1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine
| Internal ID | 0193a429-758f-4e6e-babc-62852be8281a |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Phenanthridines and derivatives |
| IUPAC Name | 1,2-dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine |
| SMILES (Canonical) | CC1=C2C(=C3C=CC4=CC5=C(C=C4C3=N1)OCO5)C=CC(=C2OC)OC |
| SMILES (Isomeric) | CC1=C2C(=C3C=CC4=CC5=C(C=C4C3=N1)OCO5)C=CC(=C2OC)OC |
| InChI | InChI=1S/C21H17NO4/c1-11-19-13(6-7-16(23-2)21(19)24-3)14-5-4-12-8-17-18(26-10-25-17)9-15(12)20(14)22-11/h4-9H,10H2,1-3H3 |
| InChI Key | FYDZPRHXTQYOIW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H17NO4 |
| Molecular Weight | 347.40 g/mol |
| Exact Mass | 347.11575802 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.60 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 6-Methyl-N-norchelerythrine |
| CHEBI:175414 |
| DTXSID601179989 |
| 1,2-Dimethoxy-13-methyl[1,3]benzodioxolo[5,6-c]phenanthridine |
| 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine, 9CI |
| 154490-59-2 |
![2D Structure of 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine](https://plantaedb.com/storage/docs/compounds/2023/07/12-dimethoxy-13-methyl-13benzodioxolo56-cphenanthridine.jpg "2D Structure of 1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9808 | 98.08% |
| Caco-2 | + | 0.8309 | 83.09% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5931 | 59.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9583 | 95.83% |
| OATP1B3 inhibitior | + | 0.9556 | 95.56% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8599 | 85.99% |
| P-glycoprotein inhibitior | + | 0.7066 | 70.66% |
| P-glycoprotein substrate | - | 0.7728 | 77.28% |
| CYP3A4 substrate | + | 0.5144 | 51.44% |
| CYP2C9 substrate | - | 0.6329 | 63.29% |
| CYP2D6 substrate | - | 0.7405 | 74.05% |
| CYP3A4 inhibition | + | 0.8939 | 89.39% |
| CYP2C9 inhibition | + | 0.5419 | 54.19% |
| CYP2C19 inhibition | + | 0.8624 | 86.24% |
| CYP2D6 inhibition | + | 0.7381 | 73.81% |
| CYP1A2 inhibition | + | 0.9384 | 93.84% |
| CYP2C8 inhibition | + | 0.7064 | 70.64% |
| CYP inhibitory promiscuity | + | 0.9340 | 93.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4240 | 42.40% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.7141 | 71.41% |
| Skin irritation | - | 0.8199 | 81.99% |
| Skin corrosion | - | 0.9676 | 96.76% |
| Ames mutagenesis | + | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6452 | 64.52% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8298 | 82.98% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5819 | 58.19% |
| Acute Oral Toxicity (c) | III | 0.6228 | 62.28% |
| Estrogen receptor binding | + | 0.9137 | 91.37% |
| Androgen receptor binding | + | 0.7862 | 78.62% |
| Thyroid receptor binding | + | 0.8613 | 86.13% |
| Glucocorticoid receptor binding | + | 0.9084 | 90.84% |
| Aromatase binding | + | 0.7125 | 71.25% |
| PPAR gamma | + | 0.7634 | 76.34% |
| Honey bee toxicity | - | 0.8954 | 89.54% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | + | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.6517 | 65.17% |
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 | 95.06% | 96.77% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.76% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.38% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.68% | 92.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.63% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.53% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.49% | 89.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.06% | 91.11% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 89.69% | 95.39% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.61% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.21% | 85.30% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.03% | 96.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 86.59% | 80.96% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.55% | 94.80% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.52% | 98.75% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 84.88% | 95.78% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 84.43% | 94.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.48% | 94.75% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 83.45% | 95.12% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.30% | 92.68% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.52% | 96.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.51% | 96.09% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 81.44% | 85.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.16% | 94.73% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 81.15% | 82.67% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 81.10% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.40% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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