Chromophenazine A
| Internal ID | 6fe3d691-74f1-401c-b403-ebb15cefdfe6 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | 3-methyl-7-(3-methylbut-2-enyl)benzo[a]phenazin-5-one |
| SMILES (Canonical) | CC1=CC2=C(C=C1)C3=NC4=CC=CC=C4N(C3=CC2=O)CC=C(C)C |
| SMILES (Isomeric) | CC1=CC2=C(C=C1)C3=NC4=CC=CC=C4N(C3=CC2=O)CC=C(C)C |
| InChI | InChI=1S/C22H20N2O/c1-14(2)10-11-24-19-7-5-4-6-18(19)23-22-16-9-8-15(3)12-17(16)21(25)13-20(22)24/h4-10,12-13H,11H2,1-3H3 |
| InChI Key | XLBCUFQQXOWFER-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H20N2O |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.157563266 g/mol |
| Topological Polar Surface Area (TPSA) | 32.70 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| CHEMBL1952284 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9885 | 98.85% |
| Caco-2 | + | 0.9144 | 91.44% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7398 | 73.98% |
| OATP2B1 inhibitior | - | 0.8503 | 85.03% |
| OATP1B1 inhibitior | + | 0.9321 | 93.21% |
| OATP1B3 inhibitior | + | 0.9448 | 94.48% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9524 | 95.24% |
| P-glycoprotein inhibitior | + | 0.6456 | 64.56% |
| P-glycoprotein substrate | - | 0.7958 | 79.58% |
| CYP3A4 substrate | + | 0.5776 | 57.76% |
| CYP2C9 substrate | - | 0.6131 | 61.31% |
| CYP2D6 substrate | - | 0.8880 | 88.80% |
| CYP3A4 inhibition | - | 0.6329 | 63.29% |
| CYP2C9 inhibition | - | 0.6101 | 61.01% |
| CYP2C19 inhibition | - | 0.7498 | 74.98% |
| CYP2D6 inhibition | - | 0.6774 | 67.74% |
| CYP1A2 inhibition | + | 0.7444 | 74.44% |
| CYP2C8 inhibition | + | 0.5405 | 54.05% |
| CYP inhibitory promiscuity | + | 0.7899 | 78.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5117 | 51.17% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9431 | 94.31% |
| Skin irritation | - | 0.7690 | 76.90% |
| Skin corrosion | - | 0.9216 | 92.16% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7005 | 70.05% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5399 | 53.99% |
| skin sensitisation | - | 0.8167 | 81.67% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6702 | 67.02% |
| Estrogen receptor binding | + | 0.9598 | 95.98% |
| Androgen receptor binding | + | 0.7340 | 73.40% |
| Thyroid receptor binding | + | 0.7700 | 77.00% |
| Glucocorticoid receptor binding | + | 0.9363 | 93.63% |
| Aromatase binding | + | 0.7915 | 79.15% |
| PPAR gamma | + | 0.9058 | 90.58% |
| Honey bee toxicity | - | 0.9051 | 90.51% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8722 | 87.22% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.29% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.84% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.73% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.20% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.84% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.07% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.07% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.96% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.69% | 86.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.84% | 98.59% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.90% | 96.67% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.81% | 93.65% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 84.80% | 96.47% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.34% | 96.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 82.44% | 95.69% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.72% | 96.39% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 57333430 |
| LOTUS | LTS0115781 |
| wikiData | Q77380284 |