6,7-dimethoxy-4-(4-methoxyphenyl)-1-methyl-3H-benzo[f]benzimidazole-2,5,8-trione
| Internal ID | 5b5ebd19-3f52-41ab-a43b-f7a6815df9b6 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | 6,7-dimethoxy-4-(4-methoxyphenyl)-1-methyl-3H-benzo[f]benzimidazole-2,5,8-trione |
| SMILES (Canonical) | CN1C2=C(C(=C3C(=C2)C(=O)C(=C(C3=O)OC)OC)C4=CC=C(C=C4)OC)NC1=O |
| SMILES (Isomeric) | CN1C2=C(C(=C3C(=C2)C(=O)C(=C(C3=O)OC)OC)C4=CC=C(C=C4)OC)NC1=O |
| InChI | InChI=1S/C21H18N2O6/c1-23-13-9-12-15(18(25)20(29-4)19(28-3)17(12)24)14(16(13)22-21(23)26)10-5-7-11(27-2)8-6-10/h5-9H,1-4H3,(H,22,26) |
| InChI Key | VFOZXTRKCQFIOX-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C21H18N2O6 |
| Molecular Weight | 394.40 g/mol |
| Exact Mass | 394.11648630 g/mol |
| Topological Polar Surface Area (TPSA) | 94.20 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.43 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| CHEMBL2441623 |
![2D Structure of 6,7-dimethoxy-4-(4-methoxyphenyl)-1-methyl-3H-benzo[f]benzimidazole-2,5,8-trione](https://plantaedb.com/storage/docs/compounds/2023/11/67-dimethoxy-4-4-methoxyphenyl-1-methyl-3h-benzofbenzimidazole-258-trione.jpg "2D Structure of 6,7-dimethoxy-4-(4-methoxyphenyl)-1-methyl-3H-benzo[f]benzimidazole-2,5,8-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.7648 | 76.48% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6140 | 61.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9518 | 95.18% |
| OATP1B3 inhibitior | + | 0.9286 | 92.86% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8919 | 89.19% |
| BSEP inhibitior | + | 0.7926 | 79.26% |
| P-glycoprotein inhibitior | + | 0.6158 | 61.58% |
| P-glycoprotein substrate | - | 0.7663 | 76.63% |
| CYP3A4 substrate | + | 0.5949 | 59.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8217 | 82.17% |
| CYP3A4 inhibition | + | 0.5746 | 57.46% |
| CYP2C9 inhibition | - | 0.6250 | 62.50% |
| CYP2C19 inhibition | - | 0.7486 | 74.86% |
| CYP2D6 inhibition | - | 0.9218 | 92.18% |
| CYP1A2 inhibition | + | 0.6053 | 60.53% |
| CYP2C8 inhibition | - | 0.6799 | 67.99% |
| CYP inhibitory promiscuity | - | 0.6399 | 63.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4713 | 47.13% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.8909 | 89.09% |
| Skin irritation | - | 0.8202 | 82.02% |
| Skin corrosion | - | 0.9513 | 95.13% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6473 | 64.73% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5071 | 50.71% |
| skin sensitisation | - | 0.9213 | 92.13% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6437 | 64.37% |
| Acute Oral Toxicity (c) | III | 0.5892 | 58.92% |
| Estrogen receptor binding | + | 0.8811 | 88.11% |
| Androgen receptor binding | + | 0.8974 | 89.74% |
| Thyroid receptor binding | + | 0.7778 | 77.78% |
| Glucocorticoid receptor binding | + | 0.8707 | 87.07% |
| Aromatase binding | + | 0.5596 | 55.96% |
| PPAR gamma | + | 0.7885 | 78.85% |
| Honey bee toxicity | - | 0.9196 | 91.96% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9521 | 95.21% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.82% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.70% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.80% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 96.24% | 98.59% |
| CHEMBL240 | Q12809 | HERG | 95.82% | 89.76% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.99% | 94.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.00% | 93.40% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.89% | 86.92% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.45% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.31% | 90.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.53% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.95% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.64% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.58% | 98.75% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 85.95% | 92.68% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.96% | 92.67% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 84.48% | 100.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.58% | 91.71% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.48% | 96.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.92% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.76% | 99.23% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 81.24% | 95.53% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 81.14% | 91.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 80.85% | 85.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11825380 |
| LOTUS | LTS0229643 |
| wikiData | Q104402332 |