Chromophenazine D
| Internal ID | 9b017df7-ac04-4f6b-8474-65f1ec8cde19 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | 3-benzoyl-5-(3-methylbut-2-enyl)-10H-phenazine-1-carboxylic acid |
| SMILES (Canonical) | CC(=CCN1C2=CC=CC=C2NC3=C(C=C(C=C31)C(=O)C4=CC=CC=C4)C(=O)O)C |
| SMILES (Isomeric) | CC(=CCN1C2=CC=CC=C2NC3=C(C=C(C=C31)C(=O)C4=CC=CC=C4)C(=O)O)C |
| InChI | InChI=1S/C25H22N2O3/c1-16(2)12-13-27-21-11-7-6-10-20(21)26-23-19(25(29)30)14-18(15-22(23)27)24(28)17-8-4-3-5-9-17/h3-12,14-15,26H,13H2,1-2H3,(H,29,30) |
| InChI Key | CGHBGVXAUJZYFF-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H22N2O3 |
| Molecular Weight | 398.50 g/mol |
| Exact Mass | 398.16304257 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.78 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 3-benzoyl-5-(3-methylbut-2-enyl)-10H-phenazine-1-carboxylic acid |
| RefChem:125920 |
| CHEMBL1952287 |
| CHEBI:208832 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8195 | 81.95% |
| Caco-2 | + | 0.5720 | 57.20% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7909 | 79.09% |
| OATP2B1 inhibitior | - | 0.7105 | 71.05% |
| OATP1B1 inhibitior | + | 0.9086 | 90.86% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8317 | 83.17% |
| BSEP inhibitior | + | 0.9587 | 95.87% |
| P-glycoprotein inhibitior | + | 0.6298 | 62.98% |
| P-glycoprotein substrate | - | 0.7178 | 71.78% |
| CYP3A4 substrate | - | 0.5616 | 56.16% |
| CYP2C9 substrate | + | 0.5999 | 59.99% |
| CYP2D6 substrate | - | 0.9136 | 91.36% |
| CYP3A4 inhibition | - | 0.8690 | 86.90% |
| CYP2C9 inhibition | - | 0.6698 | 66.98% |
| CYP2C19 inhibition | - | 0.7868 | 78.68% |
| CYP2D6 inhibition | - | 0.7842 | 78.42% |
| CYP1A2 inhibition | - | 0.6575 | 65.75% |
| CYP2C8 inhibition | - | 0.6638 | 66.38% |
| CYP inhibitory promiscuity | - | 0.5792 | 57.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9326 | 93.26% |
| Carcinogenicity (trinary) | Non-required | 0.5944 | 59.44% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.8641 | 86.41% |
| Skin irritation | - | 0.7751 | 77.51% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4249 | 42.49% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8636 | 86.36% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6440 | 64.40% |
| Estrogen receptor binding | + | 0.7723 | 77.23% |
| Androgen receptor binding | + | 0.8156 | 81.56% |
| Thyroid receptor binding | - | 0.4874 | 48.74% |
| Glucocorticoid receptor binding | + | 0.8536 | 85.36% |
| Aromatase binding | + | 0.5679 | 56.79% |
| PPAR gamma | + | 0.8535 | 85.35% |
| Honey bee toxicity | - | 0.9404 | 94.04% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9746 | 97.46% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.22% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.70% | 94.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.31% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.14% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.90% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.47% | 98.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.74% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.15% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.08% | 90.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 85.98% | 87.67% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.79% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.52% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.99% | 95.50% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 82.29% | 93.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 57333561 |
| LOTUS | LTS0035182 |
| wikiData | Q77517919 |