6-(2-Amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylic acid
| Internal ID | 12cda1af-43ac-4698-8e26-5d2716f5333b |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinoline carboxylic acids |
| IUPAC Name | 6-(2-amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylic acid |
| SMILES (Canonical) | C1C(C2=C(C(=O)C(=O)C(=C2)CC(C(=O)O)N)NC1C(=O)O)C(=O)O |
| SMILES (Isomeric) | C1C(C2=C(C(=O)C(=O)C(=C2)CC(C(=O)O)N)NC1C(=O)O)C(=O)O |
| InChI | InChI=1S/C14H14N2O8/c15-7(13(21)22)2-4-1-5-6(12(19)20)3-8(14(23)24)16-9(5)11(18)10(4)17/h1,6-8,16H,2-3,15H2,(H,19,20)(H,21,22)(H,23,24) |
| InChI Key | UMYDVEVERVKIFT-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H14N2O8 |
| Molecular Weight | 338.27 g/mol |
| Exact Mass | 338.07501541 g/mol |
| Topological Polar Surface Area (TPSA) | 184.00 Ų |
| XlogP | -4.00 |
| Atomic LogP (AlogP) | -1.73 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| 6-(2-Amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylate |
| SCHEMBL16269496 |
| CHEBI:49081 |
| Q27121471 |
| 6-(2-amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylic acid |
| 3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9045 | 90.45% |
| Caco-2 | - | 0.8895 | 88.95% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5226 | 52.26% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.9397 | 93.97% |
| OATP1B3 inhibitior | + | 0.9490 | 94.90% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8938 | 89.38% |
| P-glycoprotein inhibitior | - | 0.9671 | 96.71% |
| P-glycoprotein substrate | - | 0.7856 | 78.56% |
| CYP3A4 substrate | - | 0.5512 | 55.12% |
| CYP2C9 substrate | - | 0.7760 | 77.60% |
| CYP2D6 substrate | - | 0.8346 | 83.46% |
| CYP3A4 inhibition | - | 0.9294 | 92.94% |
| CYP2C9 inhibition | - | 0.8140 | 81.40% |
| CYP2C19 inhibition | - | 0.8262 | 82.62% |
| CYP2D6 inhibition | - | 0.8633 | 86.33% |
| CYP1A2 inhibition | - | 0.7706 | 77.06% |
| CYP2C8 inhibition | - | 0.8413 | 84.13% |
| CYP inhibitory promiscuity | - | 0.9017 | 90.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5686 | 56.86% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9501 | 95.01% |
| Skin irritation | - | 0.7531 | 75.31% |
| Skin corrosion | - | 0.9225 | 92.25% |
| Ames mutagenesis | - | 0.5844 | 58.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8225 | 82.25% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6177 | 61.77% |
| skin sensitisation | - | 0.8285 | 82.85% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.9376 | 93.76% |
| Acute Oral Toxicity (c) | III | 0.5232 | 52.32% |
| Estrogen receptor binding | - | 0.5622 | 56.22% |
| Androgen receptor binding | + | 0.6950 | 69.50% |
| Thyroid receptor binding | - | 0.5325 | 53.25% |
| Glucocorticoid receptor binding | + | 0.6442 | 64.42% |
| Aromatase binding | - | 0.6300 | 63.00% |
| PPAR gamma | + | 0.6639 | 66.39% |
| Honey bee toxicity | - | 0.8135 | 81.35% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.5879 | 58.79% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.05% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.73% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.14% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.14% | 95.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 89.97% | 92.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.32% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.47% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.21% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.06% | 90.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.77% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.97% | 99.23% |
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 | 11954214 |
| LOTUS | LTS0266833 |
| wikiData | Q27121471 |