6-(1-((2-Hydroxy-6-methylbenzoyl)oxy)ethyl)-1-phenazinecarboxylic acid
| Internal ID | 0956b74c-061b-44b8-8695-d4ca0e59a802 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | 6-[(1R)-1-(2-hydroxy-6-methylbenzoyl)oxyethyl]phenazine-1-carboxylic acid |
| SMILES (Canonical) | CC1=C(C(=CC=C1)O)C(=O)OC(C)C2=C3C(=CC=C2)N=C4C(=N3)C=CC=C4C(=O)O |
| SMILES (Isomeric) | CC1=C(C(=CC=C1)O)C(=O)O[C@H](C)C2=C3C(=CC=C2)N=C4C(=N3)C=CC=C4C(=O)O |
| InChI | InChI=1S/C23H18N2O5/c1-12-6-3-11-18(26)19(12)23(29)30-13(2)14-7-4-9-16-20(14)24-17-10-5-8-15(22(27)28)21(17)25-16/h3-11,13,26H,1-2H3,(H,27,28)/t13-/m1/s1 |
| InChI Key | AXHGAUSFRHOIGV-CYBMUJFWSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C23H18N2O5 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.12157168 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.41 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 83198-27-0 |
| A-32256 |
| UNII-RQF7LKX9N1 |
| (R)-SAPHENAMYCIN |
| 6-(1-((2-Hydroxy-6-methylbenzoyl)oxy)ethyl)-1-phenazinecarboxylic acid |
| SAPHENAMYCIN, (-)- |
| Q27895994 |
| 1-PHENAZINECARBOXYLIC ACID, 6-((1R)-1-((2-HYDROXY-6-METHYLBENZOYL)OXY)ETHYL)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9647 | 96.47% |
| Caco-2 | - | 0.6812 | 68.12% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8620 | 86.20% |
| OATP2B1 inhibitior | - | 0.7130 | 71.30% |
| OATP1B1 inhibitior | + | 0.9331 | 93.31% |
| OATP1B3 inhibitior | + | 0.9372 | 93.72% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9082 | 90.82% |
| P-glycoprotein inhibitior | + | 0.6265 | 62.65% |
| P-glycoprotein substrate | - | 0.7891 | 78.91% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9182 | 91.82% |
| CYP3A4 inhibition | - | 0.9290 | 92.90% |
| CYP2C9 inhibition | - | 0.9416 | 94.16% |
| CYP2C19 inhibition | - | 0.9167 | 91.67% |
| CYP2D6 inhibition | - | 0.9290 | 92.90% |
| CYP1A2 inhibition | - | 0.5612 | 56.12% |
| CYP2C8 inhibition | + | 0.5957 | 59.57% |
| CYP inhibitory promiscuity | - | 0.8713 | 87.13% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9457 | 94.57% |
| Carcinogenicity (trinary) | Non-required | 0.6034 | 60.34% |
| Eye corrosion | - | 0.9945 | 99.45% |
| Eye irritation | - | 0.8310 | 83.10% |
| Skin irritation | - | 0.8457 | 84.57% |
| Skin corrosion | - | 0.9725 | 97.25% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4622 | 46.22% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.9481 | 94.81% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6035 | 60.35% |
| Acute Oral Toxicity (c) | III | 0.6421 | 64.21% |
| Estrogen receptor binding | + | 0.7868 | 78.68% |
| Androgen receptor binding | + | 0.5999 | 59.99% |
| Thyroid receptor binding | + | 0.6161 | 61.61% |
| Glucocorticoid receptor binding | + | 0.7919 | 79.19% |
| Aromatase binding | - | 0.5192 | 51.92% |
| PPAR gamma | + | 0.7376 | 73.76% |
| Honey bee toxicity | - | 0.8775 | 87.75% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.8291 | 82.91% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.30% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.25% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.80% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.01% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.76% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.77% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.17% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.45% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.36% | 93.03% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.03% | 96.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.06% | 97.36% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.59% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.69% | 96.09% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 82.54% | 96.47% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 82.36% | 95.71% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.59% | 81.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.56% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 80.40% | 97.50% |
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 | 101563230 |
| LOTUS | LTS0030870 |
| wikiData | Q27895994 |