4,4,5,10-tetraoxo-2,3-dihydro-1H-pyrido[3,2-g][1,4]benzothiazine-7-carboxylic acid
| Internal ID | 23f9904a-fd8e-473a-a706-00f657104b3a |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinoline carboxylic acids |
| IUPAC Name | 4,4,5,10-tetraoxo-2,3-dihydro-1H-pyrido[3,2-g][1,4]benzothiazine-7-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H8N2O6S/c15-9-5-1-2-6(12(17)18)14-7(5)10(16)11-8(9)13-3-4-21(11,19)20/h1-2,13H,3-4H2,(H,17,18) |
| InChI Key | AEHWZAHHARQAOH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H8N2O6S |
| Molecular Weight | 308.27 g/mol |
| Exact Mass | 308.01030715 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.61 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4,4,5,10-tetraoxo-2,3-dihydro-1H-pyrido[3,2-g][1,4]benzothiazine-7-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/44510-tetraoxo-23-dihydro-1h-pyrido32-g14benzothiazine-7-carboxylic-acid.jpg "2D Structure of 4,4,5,10-tetraoxo-2,3-dihydro-1H-pyrido[3,2-g][1,4]benzothiazine-7-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9203 | 92.03% |
| Caco-2 | - | 0.8368 | 83.68% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4985 | 49.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9355 | 93.55% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9316 | 93.16% |
| P-glycoprotein inhibitior | - | 0.9682 | 96.82% |
| P-glycoprotein substrate | - | 0.7758 | 77.58% |
| CYP3A4 substrate | - | 0.5689 | 56.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8700 | 87.00% |
| CYP3A4 inhibition | - | 0.7794 | 77.94% |
| CYP2C9 inhibition | - | 0.6402 | 64.02% |
| CYP2C19 inhibition | - | 0.7271 | 72.71% |
| CYP2D6 inhibition | - | 0.8509 | 85.09% |
| CYP1A2 inhibition | - | 0.6440 | 64.40% |
| CYP2C8 inhibition | - | 0.8977 | 89.77% |
| CYP inhibitory promiscuity | - | 0.7932 | 79.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6929 | 69.29% |
| Carcinogenicity (trinary) | Non-required | 0.6124 | 61.24% |
| Eye corrosion | - | 0.9777 | 97.77% |
| Eye irritation | - | 0.8773 | 87.73% |
| Skin irritation | - | 0.7636 | 76.36% |
| Skin corrosion | - | 0.9147 | 91.47% |
| Ames mutagenesis | - | 0.5844 | 58.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8256 | 82.56% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | - | 0.8307 | 83.07% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.4645 | 46.45% |
| Acute Oral Toxicity (c) | III | 0.5993 | 59.93% |
| Estrogen receptor binding | - | 0.6302 | 63.02% |
| Androgen receptor binding | + | 0.6614 | 66.14% |
| Thyroid receptor binding | - | 0.7415 | 74.15% |
| Glucocorticoid receptor binding | - | 0.6601 | 66.01% |
| Aromatase binding | - | 0.6859 | 68.59% |
| PPAR gamma | + | 0.6546 | 65.46% |
| Honey bee toxicity | - | 0.9299 | 92.99% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.5114 | 51.14% |
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 |
|---|---|---|---|---|
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 92.65% | 95.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.96% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.20% | 99.23% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 87.78% | 96.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.29% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.34% | 95.56% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.81% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11709322 |
| LOTUS | LTS0237515 |
| wikiData | Q104910079 |