2-(2-Amino-2-carboxy-1-hydroxyethyl)-5-[2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl]pyrrolidine-2-carboxylic acid
| Internal ID | 0b677f6a-0f22-4047-8ade-3c33064623a4 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides > Hippuric acids and derivatives > Hippuric acids |
| IUPAC Name | 2-(2-amino-2-carboxy-1-hydroxyethyl)-5-[2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl]pyrrolidine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H21Cl2N3O9/c19-8-3-6(4-9(20)12(8)24)14(26)22-10(15(27)28)5-7-1-2-18(23-7,17(31)32)13(25)11(21)16(29)30/h3-4,7,10-11,13,23-25H,1-2,5,21H2,(H,22,26)(H,27,28)(H,29,30)(H,31,32) |
| InChI Key | AJQRDRIPQOAJCM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H21Cl2N3O9 |
| Molecular Weight | 494.30 g/mol |
| Exact Mass | 493.0654846 g/mol |
| Topological Polar Surface Area (TPSA) | 220.00 Ų |
| XlogP | -4.80 |
| Atomic LogP (AlogP) | -0.38 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2-(2-Amino-2-carboxy-1-hydroxyethyl)-5-[2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl]pyrrolidine-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b18f6f80-8585-11ee-943a-b7c53f10d82f.jpg "2D Structure of 2-(2-Amino-2-carboxy-1-hydroxyethyl)-5-[2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl]pyrrolidine-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8487 | 84.87% |
| Caco-2 | - | 0.8880 | 88.80% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7181 | 71.81% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.8470 | 84.70% |
| OATP1B3 inhibitior | + | 0.9373 | 93.73% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8822 | 88.22% |
| BSEP inhibitior | - | 0.7560 | 75.60% |
| P-glycoprotein inhibitior | - | 0.6169 | 61.69% |
| P-glycoprotein substrate | + | 0.5711 | 57.11% |
| CYP3A4 substrate | + | 0.6352 | 63.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7451 | 74.51% |
| CYP3A4 inhibition | - | 0.8308 | 83.08% |
| CYP2C9 inhibition | - | 0.8697 | 86.97% |
| CYP2C19 inhibition | - | 0.7141 | 71.41% |
| CYP2D6 inhibition | - | 0.8136 | 81.36% |
| CYP1A2 inhibition | - | 0.7663 | 76.63% |
| CYP2C8 inhibition | + | 0.5549 | 55.49% |
| CYP inhibitory promiscuity | - | 0.8842 | 88.42% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7310 | 73.10% |
| Carcinogenicity (trinary) | Non-required | 0.5595 | 55.95% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9696 | 96.96% |
| Skin irritation | - | 0.7770 | 77.70% |
| Skin corrosion | - | 0.9278 | 92.78% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5145 | 51.45% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5574 | 55.74% |
| skin sensitisation | - | 0.8230 | 82.30% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7119 | 71.19% |
| Acute Oral Toxicity (c) | III | 0.6535 | 65.35% |
| Estrogen receptor binding | + | 0.7211 | 72.11% |
| Androgen receptor binding | + | 0.7125 | 71.25% |
| Thyroid receptor binding | + | 0.6061 | 60.61% |
| Glucocorticoid receptor binding | + | 0.7173 | 71.73% |
| Aromatase binding | + | 0.6474 | 64.74% |
| PPAR gamma | + | 0.7056 | 70.56% |
| Honey bee toxicity | - | 0.8644 | 86.44% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6552 | 65.52% |
| Fish aquatic toxicity | + | 0.8846 | 88.46% |
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 | 98.42% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.47% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.34% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.48% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.21% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.67% | 97.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.60% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.49% | 95.56% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 83.89% | 82.86% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.79% | 92.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.74% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.19% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.10% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.06% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.85% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.82% | 96.95% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.20% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 9805764 |
| LOTUS | LTS0268652 |
| wikiData | Q77564484 |