Ophthalmic acid
| Internal ID | f7fcf078-ec48-46c9-b0ae-14b5b277cafe |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S)-2-amino-5-[[(2S)-1-(carboxymethylamino)-1-oxobutan-2-yl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1 |
| InChI Key | JCMUOFQHZLPHQP-BQBZGAKWSA-N |
| Popularity | 106 references in papers |
| Molecular Formula | C11H19N3O6 |
| Molecular Weight | 289.29 g/mol |
| Exact Mass | 289.12738533 g/mol |
| Topological Polar Surface Area (TPSA) | 159.00 Ų |
| XlogP | -3.90 |
| Atomic LogP (AlogP) | -1.73 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| 495-27-2 |
| ophthalmicacid |
| gamma-Glu-alpha-aminobutyryl-gly |
| L-gamma-Glutamyl-L-alpha-aminobutyrylglycine |
| 3A60475Q1Q |
| N5-((S)-1-((carboxymethyl)amino)-1-oxobutan-2-yl)-L-glutamine |
| (2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]propyl]carbamoyl}butanoic acid |
| H-Gamma-Glu-Abu-Gly-OH |
| UNII-3A60475Q1Q |
| N-{(2S)-1-[(carboxymethyl)amino]-1-oxobutan-2-yl}-L-glutamine |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6540 | 65.40% |
| Caco-2 | - | 0.8956 | 89.56% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6521 | 65.21% |
| OATP2B1 inhibitior | - | 0.8521 | 85.21% |
| OATP1B1 inhibitior | + | 0.9273 | 92.73% |
| OATP1B3 inhibitior | + | 0.9517 | 95.17% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9340 | 93.40% |
| P-glycoprotein inhibitior | - | 0.9476 | 94.76% |
| P-glycoprotein substrate | - | 0.8230 | 82.30% |
| CYP3A4 substrate | - | 0.6137 | 61.37% |
| CYP2C9 substrate | - | 0.6276 | 62.76% |
| CYP2D6 substrate | - | 0.8124 | 81.24% |
| CYP3A4 inhibition | - | 0.9232 | 92.32% |
| CYP2C9 inhibition | - | 0.9473 | 94.73% |
| CYP2C19 inhibition | - | 0.9266 | 92.66% |
| CYP2D6 inhibition | - | 0.9568 | 95.68% |
| CYP1A2 inhibition | - | 0.9611 | 96.11% |
| CYP2C8 inhibition | - | 0.9524 | 95.24% |
| CYP inhibitory promiscuity | - | 0.9948 | 99.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.7111 | 71.11% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9726 | 97.26% |
| Skin irritation | - | 0.8704 | 87.04% |
| Skin corrosion | - | 0.9304 | 93.04% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7188 | 71.88% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.6701 | 67.01% |
| skin sensitisation | - | 0.9498 | 94.98% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.9092 | 90.92% |
| Acute Oral Toxicity (c) | III | 0.6125 | 61.25% |
| Estrogen receptor binding | - | 0.6645 | 66.45% |
| Androgen receptor binding | - | 0.8422 | 84.22% |
| Thyroid receptor binding | - | 0.6218 | 62.18% |
| Glucocorticoid receptor binding | - | 0.6496 | 64.96% |
| Aromatase binding | - | 0.8356 | 83.56% |
| PPAR gamma | + | 0.5361 | 53.61% |
| Honey bee toxicity | - | 0.9745 | 97.45% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | - | 0.8686 | 86.86% |
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 | 99.79% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.96% | 98.95% |
| CHEMBL236 | P41143 | Delta opioid receptor | 97.74% | 99.35% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.53% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.82% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.86% | 96.09% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 90.06% | 92.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.81% | 96.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.23% | 90.20% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.64% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.21% | 89.50% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.15% | 89.63% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.49% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.29% | 97.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.60% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.54% | 93.56% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.27% | 97.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.81% | 96.47% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.25% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.74% | 94.45% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.38% | 97.93% |
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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| PubChem | 7018721 |
| LOTUS | LTS0029907 |
| wikiData | Q7098084 |