4-Amino-2-[(6-amino-7-oxo-1,5,6,7a-tetrahydroindene-1-carbonyl)amino]-4-oxobutanoic acid
| Internal ID | b7f32219-d47f-450c-b015-29ddd8b68e2c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Asparagine and derivatives |
| IUPAC Name | 4-amino-2-[(6-amino-7-oxo-1,5,6,7a-tetrahydroindene-1-carbonyl)amino]-4-oxobutanoic acid |
| SMILES (Canonical) | C1C=C2C=CC(C2C(=O)C1N)C(=O)NC(CC(=O)N)C(=O)O |
| SMILES (Isomeric) | C1C=C2C=CC(C2C(=O)C1N)C(=O)NC(CC(=O)N)C(=O)O |
| InChI | InChI=1S/C14H17N3O5/c15-8-4-2-6-1-3-7(11(6)12(8)19)13(20)17-9(14(21)22)5-10(16)18/h1-3,7-9,11H,4-5,15H2,(H2,16,18)(H,17,20)(H,21,22) |
| InChI Key | SOPAHPGXYDUTGN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H17N3O5 |
| Molecular Weight | 307.30 g/mol |
| Exact Mass | 307.11682065 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | -4.50 |
| Atomic LogP (AlogP) | -1.54 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 4-Amino-2-[(6-amino-7-oxo-1,5,6,7a-tetrahydroindene-1-carbonyl)amino]-4-oxobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4-amino-2-6-amino-7-oxo-1567a-tetrahydroindene-1-carbonylamino-4-oxobutanoic-acid.jpg "2D Structure of 4-Amino-2-[(6-amino-7-oxo-1,5,6,7a-tetrahydroindene-1-carbonyl)amino]-4-oxobutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8768 | 87.68% |
| Caco-2 | - | 0.8845 | 88.45% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5235 | 52.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9021 | 90.21% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9838 | 98.38% |
| BSEP inhibitior | - | 0.8896 | 88.96% |
| P-glycoprotein inhibitior | - | 0.9221 | 92.21% |
| P-glycoprotein substrate | - | 0.6849 | 68.49% |
| CYP3A4 substrate | + | 0.5244 | 52.44% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8099 | 80.99% |
| CYP3A4 inhibition | - | 0.9326 | 93.26% |
| CYP2C9 inhibition | - | 0.8714 | 87.14% |
| CYP2C19 inhibition | - | 0.8590 | 85.90% |
| CYP2D6 inhibition | - | 0.9323 | 93.23% |
| CYP1A2 inhibition | - | 0.8385 | 83.85% |
| CYP2C8 inhibition | - | 0.8664 | 86.64% |
| CYP inhibitory promiscuity | - | 0.9141 | 91.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8236 | 82.36% |
| Carcinogenicity (trinary) | Non-required | 0.6290 | 62.90% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9896 | 98.96% |
| Skin irritation | - | 0.7863 | 78.63% |
| Skin corrosion | - | 0.9527 | 95.27% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7743 | 77.43% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8501 | 85.01% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7910 | 79.10% |
| Acute Oral Toxicity (c) | III | 0.5443 | 54.43% |
| Estrogen receptor binding | - | 0.6023 | 60.23% |
| Androgen receptor binding | - | 0.5077 | 50.77% |
| Thyroid receptor binding | - | 0.6967 | 69.67% |
| Glucocorticoid receptor binding | + | 0.5477 | 54.77% |
| Aromatase binding | - | 0.6520 | 65.20% |
| PPAR gamma | + | 0.5779 | 57.79% |
| Honey bee toxicity | - | 0.8753 | 87.53% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.4203 | 42.03% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.69% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.30% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.87% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.05% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.52% | 94.45% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 89.85% | 83.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.33% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.19% | 98.59% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.64% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.51% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.19% | 90.20% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.46% | 90.71% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 82.24% | 98.24% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.57% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.54% | 93.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.39% | 89.34% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.30% | 90.00% |
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 | 162945039 |
| LOTUS | LTS0213336 |
| wikiData | Q104197480 |