Pseudomonas Antibiotic 2-79
| Internal ID | c8a11dd5-3a11-4a94-9182-32c4afea987b |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | 1,2,9,10-tetrazaheptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3,5,7,11,13,15,17,19,21,23,25,27-dodecaene-4,15-dicarboxylic acid |
| SMILES (Canonical) | C1=CC=C2C(=C1)N3C4=CC=CC(=C4N2N5C6=CC=CC=C6N3C7=CC=CC(=C75)C(=O)O)C(=O)O |
| SMILES (Isomeric) | C1=CC=C2C(=C1)N3C4=CC=CC(=C4N2N5C6=CC=CC=C6N3C7=CC=CC(=C75)C(=O)O)C(=O)O |
| InChI | InChI=1S/C26H16N4O4/c31-25(32)15-7-5-13-21-23(15)29-19-11-3-1-9-17(19)27(21)28-18-10-2-4-12-20(18)30(29)24-16(26(33)34)8-6-14-22(24)28/h1-14H,(H,31,32)(H,33,34) |
| InChI Key | DMHFYXKTPZMDGT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H16N4O4 |
| Molecular Weight | 448.40 g/mol |
| Exact Mass | 448.11715500 g/mol |
| Topological Polar Surface Area (TPSA) | 87.60 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.96 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| NSC617828 |
| NSC-617828 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8534 | 85.34% |
| Caco-2 | - | 0.6461 | 64.61% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.8857 | 88.57% |
| Subcellular localzation | Mitochondria | 0.8020 | 80.20% |
| OATP2B1 inhibitior | - | 0.7082 | 70.82% |
| OATP1B1 inhibitior | + | 0.9709 | 97.09% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6895 | 68.95% |
| P-glycoprotein inhibitior | - | 0.8277 | 82.77% |
| P-glycoprotein substrate | - | 0.9751 | 97.51% |
| CYP3A4 substrate | - | 0.7964 | 79.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9133 | 91.33% |
| CYP3A4 inhibition | - | 0.9440 | 94.40% |
| CYP2C9 inhibition | - | 0.9165 | 91.65% |
| CYP2C19 inhibition | - | 0.9666 | 96.66% |
| CYP2D6 inhibition | - | 0.9448 | 94.48% |
| CYP1A2 inhibition | - | 0.6679 | 66.79% |
| CYP2C8 inhibition | - | 0.7875 | 78.75% |
| CYP inhibitory promiscuity | - | 0.9878 | 98.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8070 | 80.70% |
| Carcinogenicity (trinary) | Non-required | 0.6741 | 67.41% |
| Eye corrosion | - | 0.9786 | 97.86% |
| Eye irritation | + | 0.8127 | 81.27% |
| Skin irritation | - | 0.6432 | 64.32% |
| Skin corrosion | - | 0.9597 | 95.97% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8787 | 87.87% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | - | 0.9093 | 90.93% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.5524 | 55.24% |
| Acute Oral Toxicity (c) | III | 0.5942 | 59.42% |
| Estrogen receptor binding | + | 0.6228 | 62.28% |
| Androgen receptor binding | - | 0.5056 | 50.56% |
| Thyroid receptor binding | + | 0.5179 | 51.79% |
| Glucocorticoid receptor binding | + | 0.8665 | 86.65% |
| Aromatase binding | - | 0.5210 | 52.10% |
| PPAR gamma | + | 0.8871 | 88.71% |
| Honey bee toxicity | - | 0.9797 | 97.97% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.8404 | 84.04% |
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 | 92.84% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.01% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.52% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.71% | 93.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 86.07% | 87.67% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.90% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.36% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.26% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.52% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 358063 |
| LOTUS | LTS0172760 |
| wikiData | Q104985093 |