(5S,9aR)-7-oxo-4,5,8,9-tetrahydro-3H-imidazo[4,5-g]indolizine-5,9a-dicarboxylic acid
| Internal ID | 8b2c4ab9-8678-4a6d-bb5d-0dec6fdc7310 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (5S,9aR)-7-oxo-4,5,8,9-tetrahydro-3H-imidazo[4,5-g]indolizine-5,9a-dicarboxylic acid |
| SMILES (Canonical) | C1CC2(C3=C(CC(N2C1=O)C(=O)O)NC=N3)C(=O)O |
| SMILES (Isomeric) | C1C[C@@]2(C3=C(C[C@H](N2C1=O)C(=O)O)NC=N3)C(=O)O |
| InChI | InChI=1S/C11H11N3O5/c15-7-1-2-11(10(18)19)8-5(12-4-13-8)3-6(9(16)17)14(7)11/h4,6H,1-3H2,(H,12,13)(H,16,17)(H,18,19)/t6-,11+/m0/s1 |
| InChI Key | LSPVHHUGRPIBDR-UPONEAKYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H11N3O5 |
| Molecular Weight | 265.22 g/mol |
| Exact Mass | 265.06987046 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -0.68 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (5S,9aR)-7-oxo-4,5,8,9-tetrahydro-3H-imidazo[4,5-g]indolizine-5,9a-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5s9ar-7-oxo-4589-tetrahydro-3h-imidazo45-gindolizine-59a-dicarboxylic-acid.jpg "2D Structure of (5S,9aR)-7-oxo-4,5,8,9-tetrahydro-3H-imidazo[4,5-g]indolizine-5,9a-dicarboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8669 | 86.69% |
| Caco-2 | - | 0.8937 | 89.37% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7316 | 73.16% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9518 | 95.18% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9143 | 91.43% |
| BSEP inhibitior | - | 0.8815 | 88.15% |
| P-glycoprotein inhibitior | - | 0.9687 | 96.87% |
| P-glycoprotein substrate | - | 0.8321 | 83.21% |
| CYP3A4 substrate | + | 0.5246 | 52.46% |
| CYP2C9 substrate | - | 0.8121 | 81.21% |
| CYP2D6 substrate | - | 0.8561 | 85.61% |
| CYP3A4 inhibition | - | 0.9330 | 93.30% |
| CYP2C9 inhibition | - | 0.9161 | 91.61% |
| CYP2C19 inhibition | - | 0.9236 | 92.36% |
| CYP2D6 inhibition | - | 0.8949 | 89.49% |
| CYP1A2 inhibition | - | 0.8821 | 88.21% |
| CYP2C8 inhibition | - | 0.8634 | 86.34% |
| CYP inhibitory promiscuity | - | 0.9685 | 96.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6817 | 68.17% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.7804 | 78.04% |
| Skin irritation | - | 0.8070 | 80.70% |
| Skin corrosion | - | 0.9436 | 94.36% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8128 | 81.28% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6575 | 65.75% |
| skin sensitisation | - | 0.8787 | 87.87% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6937 | 69.37% |
| Acute Oral Toxicity (c) | III | 0.5632 | 56.32% |
| Estrogen receptor binding | - | 0.8016 | 80.16% |
| Androgen receptor binding | + | 0.6314 | 63.14% |
| Thyroid receptor binding | - | 0.7117 | 71.17% |
| Glucocorticoid receptor binding | - | 0.6551 | 65.51% |
| Aromatase binding | - | 0.6562 | 65.62% |
| PPAR gamma | - | 0.6867 | 68.67% |
| Honey bee toxicity | - | 0.9290 | 92.90% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.7850 | 78.50% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.42% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.18% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.42% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.34% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.76% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.14% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.74% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.40% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.31% | 94.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.16% | 95.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.00% | 90.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.94% | 90.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.53% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14258436 |
| LOTUS | LTS0087987 |
| wikiData | Q105156711 |