2-Amino-9-formyl-3-oxophenoxazine-1-carboxylic acid
| Internal ID | 1a58c272-4a64-447e-bd0a-d9a4289f0093 |
| Taxonomy | Organoheterocyclic compounds > Benzoxazines > Phenoxazines |
| IUPAC Name | 2-amino-9-formyl-3-oxophenoxazine-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H8N2O5/c15-11-7(18)4-9-13(10(11)14(19)20)16-12-6(5-17)2-1-3-8(12)21-9/h1-5H,15H2,(H,19,20) |
| InChI Key | GIEFYHDAQLAMLG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H8N2O5 |
| Molecular Weight | 284.22 g/mol |
| Exact Mass | 284.04332136 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.39 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8134 | 81.34% |
| Caco-2 | - | 0.8784 | 87.84% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Nucleus | 0.3948 | 39.48% |
| OATP2B1 inhibitior | - | 0.7110 | 71.10% |
| OATP1B1 inhibitior | + | 0.9002 | 90.02% |
| OATP1B3 inhibitior | + | 0.9401 | 94.01% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7913 | 79.13% |
| P-glycoprotein inhibitior | - | 0.8175 | 81.75% |
| P-glycoprotein substrate | - | 0.7752 | 77.52% |
| CYP3A4 substrate | - | 0.5568 | 55.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8839 | 88.39% |
| CYP3A4 inhibition | - | 0.8818 | 88.18% |
| CYP2C9 inhibition | - | 0.7023 | 70.23% |
| CYP2C19 inhibition | - | 0.5495 | 54.95% |
| CYP2D6 inhibition | - | 0.8892 | 88.92% |
| CYP1A2 inhibition | + | 0.8063 | 80.63% |
| CYP2C8 inhibition | - | 0.5841 | 58.41% |
| CYP inhibitory promiscuity | - | 0.8381 | 83.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6632 | 66.32% |
| Eye corrosion | - | 0.9944 | 99.44% |
| Eye irritation | - | 0.5857 | 58.57% |
| Skin irritation | - | 0.8217 | 82.17% |
| Skin corrosion | - | 0.9668 | 96.68% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8603 | 86.03% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8916 | 89.16% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6726 | 67.26% |
| Acute Oral Toxicity (c) | III | 0.5139 | 51.39% |
| Estrogen receptor binding | + | 0.6849 | 68.49% |
| Androgen receptor binding | + | 0.8173 | 81.73% |
| Thyroid receptor binding | - | 0.5849 | 58.49% |
| Glucocorticoid receptor binding | + | 0.8365 | 83.65% |
| Aromatase binding | + | 0.8044 | 80.44% |
| PPAR gamma | + | 0.8339 | 83.39% |
| Honey bee toxicity | - | 0.9393 | 93.93% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.5674 | 56.74% |
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 |
|---|---|---|---|---|
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 97.21% | 83.57% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.09% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.74% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.90% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.82% | 99.23% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 88.25% | 94.42% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.38% | 85.30% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.05% | 95.50% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 85.99% | 87.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.88% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.40% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.83% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.22% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.10% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.22% | 98.95% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.34% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14160621 |
| LOTUS | LTS0273469 |
| wikiData | Q105008909 |