methyl 6-formyl-4,7-dihydroxy-9-oxo-5H-phenazine-1-carboxylate
| Internal ID | b3640caf-69e8-4ad9-8cb4-6cc3bebe5393 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | methyl 6-formyl-4,7-dihydroxy-9-oxo-5H-phenazine-1-carboxylate |
| SMILES (Canonical) | COC(=O)C1=C2C(=C(C=C1)O)NC3=C(C(=CC(=O)C3=N2)O)C=O |
| SMILES (Isomeric) | COC(=O)C1=C2C(=C(C=C1)O)NC3=C(C(=CC(=O)C3=N2)O)C=O |
| InChI | InChI=1S/C15H10N2O6/c1-23-15(22)6-2-3-8(19)13-11(6)16-14-10(21)4-9(20)7(5-18)12(14)17-13/h2-5,17,19-20H,1H3 |
| InChI Key | IIWPVOMPFBBVBL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H10N2O6 |
| Molecular Weight | 314.25 g/mol |
| Exact Mass | 314.05388604 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 1.04 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8832 | 88.32% |
| Caco-2 | - | 0.6285 | 62.85% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6419 | 64.19% |
| OATP2B1 inhibitior | - | 0.7119 | 71.19% |
| OATP1B1 inhibitior | + | 0.8788 | 87.88% |
| OATP1B3 inhibitior | + | 0.9625 | 96.25% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7860 | 78.60% |
| P-glycoprotein inhibitior | - | 0.9212 | 92.12% |
| P-glycoprotein substrate | - | 0.8022 | 80.22% |
| CYP3A4 substrate | + | 0.5241 | 52.41% |
| CYP2C9 substrate | - | 0.6069 | 60.69% |
| CYP2D6 substrate | - | 0.8705 | 87.05% |
| CYP3A4 inhibition | - | 0.9218 | 92.18% |
| CYP2C9 inhibition | - | 0.9150 | 91.50% |
| CYP2C19 inhibition | - | 0.8667 | 86.67% |
| CYP2D6 inhibition | - | 0.9226 | 92.26% |
| CYP1A2 inhibition | + | 0.6753 | 67.53% |
| CYP2C8 inhibition | + | 0.5413 | 54.13% |
| CYP inhibitory promiscuity | - | 0.8664 | 86.64% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9426 | 94.26% |
| Carcinogenicity (trinary) | Non-required | 0.6848 | 68.48% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | + | 0.7453 | 74.53% |
| Skin irritation | - | 0.8309 | 83.09% |
| Skin corrosion | - | 0.9521 | 95.21% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7958 | 79.58% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.9306 | 93.06% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5853 | 58.53% |
| Acute Oral Toxicity (c) | III | 0.6472 | 64.72% |
| Estrogen receptor binding | + | 0.6868 | 68.68% |
| Androgen receptor binding | + | 0.8518 | 85.18% |
| Thyroid receptor binding | - | 0.5486 | 54.86% |
| Glucocorticoid receptor binding | + | 0.8611 | 86.11% |
| Aromatase binding | + | 0.6038 | 60.38% |
| PPAR gamma | + | 0.7497 | 74.97% |
| Honey bee toxicity | - | 0.9363 | 93.63% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.6330 | 63.30% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 96.04% | 98.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.68% | 91.49% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 91.86% | 85.30% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.46% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.80% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.60% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.31% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.16% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.02% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.33% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 88.95% | 94.42% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.82% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.10% | 93.03% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 87.98% | 93.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.74% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.08% | 99.23% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.11% | 98.59% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.04% | 99.15% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.94% | 97.36% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.59% | 99.17% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.10% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5351222 |
| LOTUS | LTS0247942 |
| wikiData | Q105113803 |