Dichotomocej F
| Internal ID | f37538b9-9f5c-4e63-a5f3-f4e6bfd04001 |
| Taxonomy | Benzenoids > Naphthalenes |
| IUPAC Name | 5,6,7-trimethoxy-4-(4-methoxyphenyl)-1,3-dihydrobenzo[f]benzimidazol-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H20N2O5/c1-25-13-7-5-11(6-8-13)16-17-12(9-14-18(16)23-21(24)22-14)10-15(26-2)19(27-3)20(17)28-4/h5-10H,1-4H3,(H2,22,23,24) |
| InChI Key | JEPFPBHJUISTIM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H20N2O5 |
| Molecular Weight | 380.40 g/mol |
| Exact Mass | 380.13722174 g/mol |
| Topological Polar Surface Area (TPSA) | 78.10 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.71 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 5,6,7-trimethoxy-4-(4-methoxyphenyl)-1,3-dihydrobenzo(f)benzimidazol-2-one |
| 5,6,7-trimethoxy-4-(4-methoxyphenyl)-1,3-dihydrobenzo[f]benzimidazol-2-one |
| RefChem:133138 |
| CHEBI:213788 |
| 5,6,7-trimethoxy-4-(4-methoxyphenyl)-1,3-dihydrobenzo[]benzimidazol-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.7971 | 79.71% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6843 | 68.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9239 | 92.39% |
| OATP1B3 inhibitior | + | 0.9395 | 93.95% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9071 | 90.71% |
| BSEP inhibitior | + | 0.8086 | 80.86% |
| P-glycoprotein inhibitior | + | 0.7207 | 72.07% |
| P-glycoprotein substrate | - | 0.8001 | 80.01% |
| CYP3A4 substrate | + | 0.5540 | 55.40% |
| CYP2C9 substrate | - | 0.6031 | 60.31% |
| CYP2D6 substrate | - | 0.7468 | 74.68% |
| CYP3A4 inhibition | + | 0.7560 | 75.60% |
| CYP2C9 inhibition | - | 0.7930 | 79.30% |
| CYP2C19 inhibition | - | 0.6486 | 64.86% |
| CYP2D6 inhibition | - | 0.8547 | 85.47% |
| CYP1A2 inhibition | + | 0.7418 | 74.18% |
| CYP2C8 inhibition | + | 0.6719 | 67.19% |
| CYP inhibitory promiscuity | + | 0.5533 | 55.33% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5517 | 55.17% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.7980 | 79.80% |
| Skin irritation | - | 0.8538 | 85.38% |
| Skin corrosion | - | 0.9523 | 95.23% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4885 | 48.85% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5210 | 52.10% |
| skin sensitisation | - | 0.9252 | 92.52% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5374 | 53.74% |
| Acute Oral Toxicity (c) | III | 0.4786 | 47.86% |
| Estrogen receptor binding | + | 0.9101 | 91.01% |
| Androgen receptor binding | + | 0.8219 | 82.19% |
| Thyroid receptor binding | + | 0.8763 | 87.63% |
| Glucocorticoid receptor binding | + | 0.9112 | 91.12% |
| Aromatase binding | + | 0.6978 | 69.78% |
| PPAR gamma | + | 0.8125 | 81.25% |
| Honey bee toxicity | - | 0.9098 | 90.98% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8212 | 82.12% |
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 |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.52% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 96.18% | 86.92% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 96.00% | 93.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.98% | 94.45% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 93.01% | 92.98% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.94% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.98% | 93.99% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.43% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.27% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.11% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.02% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.59% | 90.00% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 90.51% | 81.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.47% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.85% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.25% | 98.75% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 88.12% | 92.68% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.65% | 94.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.83% | 98.59% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.20% | 91.71% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.72% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.04% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.20% | 91.11% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.43% | 92.67% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 81.14% | 95.12% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 139590664 |
| LOTUS | LTS0257947 |
| wikiData | Q104169446 |