5,10-Dihydrophencomycin methyl ester
| Internal ID | b2c0aa20-4a2c-4661-910b-4b4107641ead |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | dimethyl 5,10-dihydrophenazine-1,6-dicarboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H14N2O4/c1-21-15(19)9-5-3-7-11-13(9)17-12-8-4-6-10(14(12)18-11)16(20)22-2/h3-8,17-18H,1-2H3 |
| InChI Key | UPPNHEPSLLKMGH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H14N2O4 |
| Molecular Weight | 298.29 g/mol |
| Exact Mass | 298.09535693 g/mol |
| Topological Polar Surface Area (TPSA) | 76.70 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.06 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| Dimethyl 5,10-dihydrophenazine-1,6-dicarboxylate |
| RefChem:912901 |
| 193421-85-1 |
| 5,10-Dihydro-1,6-phenazinedicarboxylic acid dimethyl ester |
| CTK0A1301 |
| DTXSID10433906 |
| CHEBI:207141 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9303 | 93.03% |
| Caco-2 | + | 0.8601 | 86.01% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7484 | 74.84% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.9656 | 96.56% |
| OATP1B3 inhibitior | + | 0.9525 | 95.25% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9318 | 93.18% |
| BSEP inhibitior | + | 0.7328 | 73.28% |
| P-glycoprotein inhibitior | - | 0.4469 | 44.69% |
| P-glycoprotein substrate | - | 0.9087 | 90.87% |
| CYP3A4 substrate | - | 0.5721 | 57.21% |
| CYP2C9 substrate | - | 0.5582 | 55.82% |
| CYP2D6 substrate | - | 0.8593 | 85.93% |
| CYP3A4 inhibition | - | 0.7722 | 77.22% |
| CYP2C9 inhibition | - | 0.9088 | 90.88% |
| CYP2C19 inhibition | - | 0.8178 | 81.78% |
| CYP2D6 inhibition | - | 0.9568 | 95.68% |
| CYP1A2 inhibition | - | 0.6933 | 69.33% |
| CYP2C8 inhibition | - | 0.8611 | 86.11% |
| CYP inhibitory promiscuity | - | 0.8279 | 82.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8726 | 87.26% |
| Carcinogenicity (trinary) | Non-required | 0.6894 | 68.94% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.6065 | 60.65% |
| Skin irritation | - | 0.8302 | 83.02% |
| Skin corrosion | - | 0.9677 | 96.77% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4455 | 44.55% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6091 | 60.91% |
| skin sensitisation | - | 0.9388 | 93.88% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.6617 | 66.17% |
| Acute Oral Toxicity (c) | III | 0.6624 | 66.24% |
| Estrogen receptor binding | + | 0.8151 | 81.51% |
| Androgen receptor binding | + | 0.5839 | 58.39% |
| Thyroid receptor binding | + | 0.6621 | 66.21% |
| Glucocorticoid receptor binding | + | 0.7925 | 79.25% |
| Aromatase binding | + | 0.5197 | 51.97% |
| PPAR gamma | + | 0.7248 | 72.48% |
| Honey bee toxicity | - | 0.9723 | 97.23% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.8603 | 86.03% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.03% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.08% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.92% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.06% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.74% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.73% | 93.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.88% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.35% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.65% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.85% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.10% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9994828 |
| LOTUS | LTS0050349 |
| wikiData | Q77484052 |