Pyonitrin C
| Internal ID | d1fe33b3-732b-4d52-b231-52567c2c260c |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines |
| IUPAC Name | 2-[4-(3H-pyrrolo[2,3-c]quinolin-4-yl)-1,3-thiazol-2-yl]phenol |
| SMILES (Canonical) | C1=CC=C2C(=C1)C3=C(C(=N2)C4=CSC(=N4)C5=CC=CC=C5O)NC=C3 |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C3=C(C(=N2)C4=CSC(=N4)C5=CC=CC=C5O)NC=C3 |
| InChI | InChI=1S/C20H13N3OS/c24-17-8-4-2-6-14(17)20-23-16(11-25-20)19-18-13(9-10-21-18)12-5-1-3-7-15(12)22-19/h1-11,21,24H |
| InChI Key | ZXSJQYOLQMMIHI-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H13N3OS |
| Molecular Weight | 343.40 g/mol |
| Exact Mass | 343.07793322 g/mol |
| Topological Polar Surface Area (TPSA) | 90.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 5.21 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| DTXSID401336864 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | - | 0.7085 | 70.85% |
| Blood Brain Barrier | + | 0.5879 | 58.79% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7955 | 79.55% |
| OATP2B1 inhibitior | - | 0.7170 | 71.70% |
| OATP1B1 inhibitior | + | 0.9167 | 91.67% |
| OATP1B3 inhibitior | + | 0.9351 | 93.51% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7244 | 72.44% |
| P-glycoprotein inhibitior | - | 0.7024 | 70.24% |
| P-glycoprotein substrate | - | 0.7868 | 78.68% |
| CYP3A4 substrate | + | 0.5229 | 52.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7957 | 79.57% |
| CYP3A4 inhibition | - | 0.6508 | 65.08% |
| CYP2C9 inhibition | + | 0.7507 | 75.07% |
| CYP2C19 inhibition | + | 0.8274 | 82.74% |
| CYP2D6 inhibition | - | 0.5287 | 52.87% |
| CYP1A2 inhibition | + | 0.9736 | 97.36% |
| CYP2C8 inhibition | + | 0.7550 | 75.50% |
| CYP inhibitory promiscuity | + | 0.9080 | 90.80% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6485 | 64.85% |
| Eye corrosion | - | 0.9939 | 99.39% |
| Eye irritation | + | 0.7228 | 72.28% |
| Skin irritation | - | 0.7719 | 77.19% |
| Skin corrosion | - | 0.9484 | 94.84% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7058 | 70.58% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8633 | 86.33% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7873 | 78.73% |
| Acute Oral Toxicity (c) | III | 0.5558 | 55.58% |
| Estrogen receptor binding | + | 0.9682 | 96.82% |
| Androgen receptor binding | + | 0.8308 | 83.08% |
| Thyroid receptor binding | + | 0.7913 | 79.13% |
| Glucocorticoid receptor binding | + | 0.9209 | 92.09% |
| Aromatase binding | + | 0.9124 | 91.24% |
| PPAR gamma | + | 0.9002 | 90.02% |
| Honey bee toxicity | - | 0.8625 | 86.25% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.7901 | 79.01% |
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 |
|---|---|---|---|---|
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.51% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.22% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.38% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.89% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.47% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.24% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.50% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.33% | 94.75% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.26% | 94.62% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 89.07% | 82.86% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 88.47% | 96.47% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 88.08% | 80.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.05% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.20% | 86.33% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.02% | 95.56% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.44% | 96.67% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.08% | 95.83% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.48% | 94.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.38% | 97.00% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 82.33% | 88.48% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.11% | 95.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.50% | 94.08% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 80.08% | 95.00% |
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 | 146682099 |
| LOTUS | LTS0237511 |
| wikiData | Q105385749 |