Endophenazine A1
| Internal ID | 8f00f871-6754-40a8-9cf2-2fedbf9f30ea |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | 9-[(E)-4-hydroxy-3-methylbut-2-enyl]phenazine-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H16N2O3/c1-11(10-21)8-9-12-4-2-6-14-16(12)20-17-13(18(22)23)5-3-7-15(17)19-14/h2-8,21H,9-10H2,1H3,(H,22,23)/b11-8+ |
| InChI Key | VJNPRSAWVPWWEV-DHZHZOJOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H16N2O3 |
| Molecular Weight | 308.30 g/mol |
| Exact Mass | 308.11609238 g/mol |
| Topological Polar Surface Area (TPSA) | 83.30 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.96 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEMBL3233854 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | - | 0.6564 | 65.64% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6174 | 61.74% |
| OATP2B1 inhibitior | + | 0.5649 | 56.49% |
| OATP1B1 inhibitior | + | 0.9519 | 95.19% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8443 | 84.43% |
| P-glycoprotein inhibitior | - | 0.8009 | 80.09% |
| P-glycoprotein substrate | - | 0.8060 | 80.60% |
| CYP3A4 substrate | - | 0.6346 | 63.46% |
| CYP2C9 substrate | - | 0.8213 | 82.13% |
| CYP2D6 substrate | - | 0.9029 | 90.29% |
| CYP3A4 inhibition | - | 0.8874 | 88.74% |
| CYP2C9 inhibition | - | 0.6038 | 60.38% |
| CYP2C19 inhibition | - | 0.7624 | 76.24% |
| CYP2D6 inhibition | - | 0.8644 | 86.44% |
| CYP1A2 inhibition | + | 0.5673 | 56.73% |
| CYP2C8 inhibition | - | 0.5744 | 57.44% |
| CYP inhibitory promiscuity | - | 0.6775 | 67.75% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.7090 | 70.90% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.8836 | 88.36% |
| Skin irritation | - | 0.7411 | 74.11% |
| Skin corrosion | - | 0.9424 | 94.24% |
| Ames mutagenesis | - | 0.5723 | 57.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6224 | 62.24% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8303 | 83.03% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5606 | 56.06% |
| Acute Oral Toxicity (c) | III | 0.6968 | 69.68% |
| Estrogen receptor binding | + | 0.8865 | 88.65% |
| Androgen receptor binding | + | 0.5431 | 54.31% |
| Thyroid receptor binding | + | 0.6868 | 68.68% |
| Glucocorticoid receptor binding | + | 0.9460 | 94.60% |
| Aromatase binding | + | 0.8661 | 86.61% |
| PPAR gamma | + | 0.9125 | 91.25% |
| Honey bee toxicity | - | 0.9574 | 95.74% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.9614 | 96.14% |
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 | 96.10% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.21% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.46% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.33% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.74% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.67% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.93% | 96.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.89% | 97.36% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.14% | 81.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.75% | 87.67% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.59% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.05% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 90670174 |
| LOTUS | LTS0090408 |
| wikiData | Q105287391 |