3-(3-Carboxy-1,5-dihydroxy-12H-pyrido[3,2-a]phenoxazine-11-ylcarbonyl)-L-alanine
| Internal ID | 329df7c2-f2b8-4a88-8530-074cd7b174e4 |
| Taxonomy | Organoheterocyclic compounds > Benzoxazines > Phenoxazines |
| IUPAC Name | 11-[(3S)-3-amino-3-carboxypropanoyl]-5-hydroxy-1-oxo-4,12-dihydropyrido[3,2-a]phenoxazine-3-carboxylic acid |
| SMILES (Canonical) | C1=CC(=C2C(=C1)OC3=C(N2)C4=C(C(=C3)O)NC(=CC4=O)C(=O)O)C(=O)CC(C(=O)O)N |
| SMILES (Isomeric) | C1=CC(=C2C(=C1)OC3=C(N2)C4=C(C(=C3)O)NC(=CC4=O)C(=O)O)C(=O)C[C@@H](C(=O)O)N |
| InChI | InChI=1S/C20H15N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8,23,26H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/t8-/m0/s1 |
| InChI Key | WSRZQBTZCCBWOL-QMMMGPOBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H15N3O8 |
| Molecular Weight | 425.30 g/mol |
| Exact Mass | 425.08591445 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | -1.90 |
| Atomic LogP (AlogP) | 1.77 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3-(3-Carboxy-1,5-dihydroxy-12H-pyrido[3,2-a]phenoxazine-11-ylcarbonyl)-L-alanine](https://plantaedb.com/storage/docs/compounds/2023/07/3-3-carboxy-15-dihydroxy-12h-pyrido32-aphenoxazine-11-ylcarbonyl-l-alanine.jpg "2D Structure of 3-(3-Carboxy-1,5-dihydroxy-12H-pyrido[3,2-a]phenoxazine-11-ylcarbonyl)-L-alanine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7152 | 71.52% |
| Caco-2 | - | 0.9256 | 92.56% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Nucleus | 0.4859 | 48.59% |
| OATP2B1 inhibitior | - | 0.7158 | 71.58% |
| OATP1B1 inhibitior | + | 0.9199 | 91.99% |
| OATP1B3 inhibitior | + | 0.9532 | 95.32% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9817 | 98.17% |
| BSEP inhibitior | + | 0.8238 | 82.38% |
| P-glycoprotein inhibitior | - | 0.7104 | 71.04% |
| P-glycoprotein substrate | - | 0.6842 | 68.42% |
| CYP3A4 substrate | + | 0.5372 | 53.72% |
| CYP2C9 substrate | + | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.8233 | 82.33% |
| CYP3A4 inhibition | - | 0.9361 | 93.61% |
| CYP2C9 inhibition | - | 0.9148 | 91.48% |
| CYP2C19 inhibition | - | 0.9140 | 91.40% |
| CYP2D6 inhibition | - | 0.8894 | 88.94% |
| CYP1A2 inhibition | - | 0.7871 | 78.71% |
| CYP2C8 inhibition | + | 0.5283 | 52.83% |
| CYP inhibitory promiscuity | - | 0.9580 | 95.80% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5754 | 57.54% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9807 | 98.07% |
| Skin irritation | - | 0.8345 | 83.45% |
| Skin corrosion | - | 0.9545 | 95.45% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6027 | 60.27% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8783 | 87.83% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7605 | 76.05% |
| Acute Oral Toxicity (c) | III | 0.5693 | 56.93% |
| Estrogen receptor binding | + | 0.7110 | 71.10% |
| Androgen receptor binding | + | 0.7786 | 77.86% |
| Thyroid receptor binding | - | 0.5316 | 53.16% |
| Glucocorticoid receptor binding | + | 0.7612 | 76.12% |
| Aromatase binding | - | 0.5311 | 53.11% |
| PPAR gamma | + | 0.7583 | 75.83% |
| Honey bee toxicity | - | 0.8739 | 87.39% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.7167 | 71.67% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.36% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.09% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.54% | 94.45% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.58% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.39% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.05% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.50% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.96% | 98.75% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 89.51% | 92.29% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.79% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.40% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.38% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.36% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.24% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.58% | 93.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.52% | 94.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.96% | 99.17% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.88% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.44% | 89.34% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.49% | 94.00% |
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