Benthophoenin
| Internal ID | 1a7be286-7660-4c76-a700-2d83d3d5235b |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | 3,7-dibenzoyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-10H-phenazine-1-carboxylic acid |
| SMILES (Canonical) | CC(=CCCC(=CCN1C2=CC(=CC(=C2NC3=C1C=C(C=C3)C(=O)C4=CC=CC=C4)C(=O)O)C(=O)C5=CC=CC=C5)C)C |
| SMILES (Isomeric) | CC(=CCC/C(=C/CN1C2=CC(=CC(=C2NC3=C1C=C(C=C3)C(=O)C4=CC=CC=C4)C(=O)O)C(=O)C5=CC=CC=C5)/C)C |
| InChI | InChI=1S/C37H34N2O4/c1-24(2)11-10-12-25(3)19-20-39-32-22-28(35(40)26-13-6-4-7-14-26)17-18-31(32)38-34-30(37(42)43)21-29(23-33(34)39)36(41)27-15-8-5-9-16-27/h4-9,11,13-19,21-23,38H,10,12,20H2,1-3H3,(H,42,43)/b25-19+ |
| InChI Key | ZXEFSITWOFAFSF-NCELDCMTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H34N2O4 |
| Molecular Weight | 570.70 g/mol |
| Exact Mass | 570.25185757 g/mol |
| Topological Polar Surface Area (TPSA) | 86.70 Ų |
| XlogP | 8.60 |
| Atomic LogP (AlogP) | 8.73 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| CHEBI:65482 |
| 3,7-dibenzoyl-5-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,10-dihydrophenazine-1-carboxylic acid |
| 3,7-dibenzoyl-5-((2E)-3,7-dimethylocta-2,6-dienyl)-10H-phenazine-1-carboxylic acid |
| 3,7-dibenzoyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-10H-phenazine-1-carboxylic acid |
| 3,7-dibenzoyl-5-((2E)-3,7-dimethylocta-2,6-dien-1-yl)-5,10-dihydrophenazine-1-carboxylic acid |
| RefChem:117041 |
| CHEMBL499008 |
| SCHEMBL29758815 |
| Q27133926 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5680 | 56.80% |
| Caco-2 | - | 0.8414 | 84.14% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7404 | 74.04% |
| OATP2B1 inhibitior | - | 0.8522 | 85.22% |
| OATP1B1 inhibitior | + | 0.8915 | 89.15% |
| OATP1B3 inhibitior | + | 0.9239 | 92.39% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9817 | 98.17% |
| P-glycoprotein inhibitior | + | 0.8873 | 88.73% |
| P-glycoprotein substrate | - | 0.6286 | 62.86% |
| CYP3A4 substrate | + | 0.5130 | 51.30% |
| CYP2C9 substrate | + | 0.6031 | 60.31% |
| CYP2D6 substrate | - | 0.8987 | 89.87% |
| CYP3A4 inhibition | - | 0.8301 | 83.01% |
| CYP2C9 inhibition | - | 0.6885 | 68.85% |
| CYP2C19 inhibition | - | 0.7477 | 74.77% |
| CYP2D6 inhibition | - | 0.7796 | 77.96% |
| CYP1A2 inhibition | - | 0.6009 | 60.09% |
| CYP2C8 inhibition | + | 0.6058 | 60.58% |
| CYP inhibitory promiscuity | - | 0.7087 | 70.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6362 | 63.62% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9006 | 90.06% |
| Skin irritation | - | 0.7711 | 77.11% |
| Skin corrosion | - | 0.9364 | 93.64% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7384 | 73.84% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8590 | 85.90% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4847 | 48.47% |
| Acute Oral Toxicity (c) | III | 0.7143 | 71.43% |
| Estrogen receptor binding | + | 0.8121 | 81.21% |
| Androgen receptor binding | + | 0.8733 | 87.33% |
| Thyroid receptor binding | + | 0.6033 | 60.33% |
| Glucocorticoid receptor binding | + | 0.7679 | 76.79% |
| Aromatase binding | - | 0.5149 | 51.49% |
| PPAR gamma | + | 0.8153 | 81.53% |
| Honey bee toxicity | - | 0.9141 | 91.41% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 | 95.60% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.87% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.75% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.52% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.05% | 93.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.90% | 98.75% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.44% | 94.62% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.47% | 92.08% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.08% | 90.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 88.78% | 87.67% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.36% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.91% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.75% | 95.50% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 83.57% | 89.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.75% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.94% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.62% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.73% | 94.73% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.67% | 93.81% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.52% | 96.95% |
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 | 44584441 |
| LOTUS | LTS0241054 |
| wikiData | Q27133926 |