7-Hydroxy-6-methoxycarbonylphenazine-1-carboxylic acid
| Internal ID | 0046dc50-e5ab-4b4d-9ec4-5dd9c780345f |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | 7-hydroxy-6-methoxycarbonylphenazine-1-carboxylic acid |
| SMILES (Canonical) | COC(=O)C1=C(C=CC2=NC3=C(C=CC=C3N=C21)C(=O)O)O |
| SMILES (Isomeric) | COC(=O)C1=C(C=CC2=NC3=C(C=CC=C3N=C21)C(=O)O)O |
| InChI | InChI=1S/C15H10N2O5/c1-22-15(21)11-10(18)6-5-9-13(11)17-8-4-2-3-7(14(19)20)12(8)16-9/h2-6,18H,1H3,(H,19,20) |
| InChI Key | QGRPCLYUAZBYBK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H10N2O5 |
| Molecular Weight | 298.25 g/mol |
| Exact Mass | 298.05897142 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.97 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| SB-212021 |
| RefChem:931334 |
| 170591-55-6 |
| CHEMBL3234716 |
| CHEBI:199246 |
| BDBM50008090 |
| 7-hydroxy-6-methoxycarbonylphenazine-1-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9700 | 97.00% |
| Caco-2 | - | 0.6992 | 69.92% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8233 | 82.33% |
| OATP2B1 inhibitior | - | 0.7128 | 71.28% |
| OATP1B1 inhibitior | + | 0.9538 | 95.38% |
| OATP1B3 inhibitior | + | 0.9633 | 96.33% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.8921 | 89.21% |
| P-glycoprotein substrate | - | 0.9092 | 90.92% |
| CYP3A4 substrate | - | 0.5967 | 59.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9102 | 91.02% |
| CYP3A4 inhibition | - | 0.9301 | 93.01% |
| CYP2C9 inhibition | - | 0.9304 | 93.04% |
| CYP2C19 inhibition | - | 0.9183 | 91.83% |
| CYP2D6 inhibition | - | 0.9241 | 92.41% |
| CYP1A2 inhibition | + | 0.6310 | 63.10% |
| CYP2C8 inhibition | + | 0.6290 | 62.90% |
| CYP inhibitory promiscuity | - | 0.8618 | 86.18% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9426 | 94.26% |
| Carcinogenicity (trinary) | Non-required | 0.5762 | 57.62% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | + | 0.6834 | 68.34% |
| Skin irritation | - | 0.8299 | 82.99% |
| Skin corrosion | - | 0.9684 | 96.84% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7841 | 78.41% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.9567 | 95.67% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.7735 | 77.35% |
| Acute Oral Toxicity (c) | III | 0.6188 | 61.88% |
| Estrogen receptor binding | + | 0.5263 | 52.63% |
| Androgen receptor binding | + | 0.7365 | 73.65% |
| Thyroid receptor binding | - | 0.5341 | 53.41% |
| Glucocorticoid receptor binding | + | 0.8490 | 84.90% |
| Aromatase binding | - | 0.5620 | 56.20% |
| PPAR gamma | + | 0.8374 | 83.74% |
| Honey bee toxicity | - | 0.9646 | 96.46% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | + | 0.6520 | 65.20% |
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 |
|---|---|---|---|---|
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.18% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 92.57% | 81.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.14% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.17% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.60% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.17% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.16% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.57% | 99.15% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 88.55% | 94.42% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.53% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.85% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.82% | 96.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 85.81% | 87.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.41% | 95.50% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 83.72% | 91.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.88% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.34% | 94.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.54% | 93.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.61% | 97.36% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 135527046 |
| LOTUS | LTS0098362 |
| wikiData | Q75064992 |