2-Amino-6,7-dimethoxy-4-(4-methoxyphenyl)-1-methylbenzo[f]benzimidazole-5,8-dione
| Internal ID | 514d7df2-cab8-472e-bd19-88f0c1c9369e |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | 2-amino-6,7-dimethoxy-4-(4-methoxyphenyl)-1-methylbenzo[f]benzimidazole-5,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H19N3O5/c1-24-13-9-12-15(18(26)20(29-4)19(28-3)17(12)25)14(16(13)23-21(24)22)10-5-7-11(27-2)8-6-10/h5-9H,1-4H3,(H2,22,23) |
| InChI Key | YSSJAZMBJABWKR-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C21H19N3O5 |
| Molecular Weight | 393.40 g/mol |
| Exact Mass | 393.13247072 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.71 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-Amino-6,7-dimethoxy-4-(4-methoxyphenyl)-1-methylbenzo[f]benzimidazole-5,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/2-amino-67-dimethoxy-4-4-methoxyphenyl-1-methylbenzofbenzimidazole-58-dione.jpg "2D Structure of 2-Amino-6,7-dimethoxy-4-(4-methoxyphenyl)-1-methylbenzo[f]benzimidazole-5,8-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.6864 | 68.64% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Nucleus | 0.3951 | 39.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9580 | 95.80% |
| OATP1B3 inhibitior | + | 0.9261 | 92.61% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8348 | 83.48% |
| BSEP inhibitior | + | 0.7375 | 73.75% |
| P-glycoprotein inhibitior | + | 0.6280 | 62.80% |
| P-glycoprotein substrate | - | 0.7119 | 71.19% |
| CYP3A4 substrate | + | 0.5694 | 56.94% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8753 | 87.53% |
| CYP3A4 inhibition | + | 0.5576 | 55.76% |
| CYP2C9 inhibition | + | 0.5425 | 54.25% |
| CYP2C19 inhibition | - | 0.5561 | 55.61% |
| CYP2D6 inhibition | - | 0.8116 | 81.16% |
| CYP1A2 inhibition | + | 0.6000 | 60.00% |
| CYP2C8 inhibition | - | 0.6079 | 60.79% |
| CYP inhibitory promiscuity | - | 0.5482 | 54.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Danger | 0.5695 | 56.95% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.8941 | 89.41% |
| Skin irritation | - | 0.8040 | 80.40% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | + | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7194 | 71.94% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5040 | 50.40% |
| skin sensitisation | - | 0.8987 | 89.87% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5830 | 58.30% |
| Acute Oral Toxicity (c) | III | 0.6047 | 60.47% |
| Estrogen receptor binding | + | 0.9272 | 92.72% |
| Androgen receptor binding | + | 0.8758 | 87.58% |
| Thyroid receptor binding | + | 0.7697 | 76.97% |
| Glucocorticoid receptor binding | + | 0.8724 | 87.24% |
| Aromatase binding | + | 0.6643 | 66.43% |
| PPAR gamma | + | 0.8394 | 83.94% |
| Honey bee toxicity | - | 0.9207 | 92.07% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9538 | 95.38% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.38% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.77% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.19% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.18% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.99% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.22% | 95.93% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.91% | 99.15% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 91.12% | 93.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.77% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 90.71% | 94.42% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 89.33% | 96.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.28% | 99.23% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.17% | 86.92% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.49% | 82.69% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.05% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.27% | 93.40% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.22% | 96.00% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 82.83% | 95.12% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 82.43% | 94.00% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 82.22% | 95.53% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 81.84% | 91.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.96% | 92.68% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.32% | 100.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.31% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10572634 |
| LOTUS | LTS0244659 |
| wikiData | Q105360630 |