2-[(2-amino-3-hydroxypropanoyl)amino]-2-[2-[2-(aminomethyl)-5-hydroxy-3-oxo-1,2-dihydropyrrol-4-yl]-2-oxoethyl]propanedioic acid
| Internal ID | 669dbc9e-10a9-429c-9732-cb1950c82643 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[(2-amino-3-hydroxypropanoyl)amino]-2-[2-[2-(aminomethyl)-5-hydroxy-3-oxo-1,2-dihydropyrrol-4-yl]-2-oxoethyl]propanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H18N4O9/c14-2-5-8(20)7(10(22)16-5)6(19)1-13(11(23)24,12(25)26)17-9(21)4(15)3-18/h4-5,16,18,22H,1-3,14-15H2,(H,17,21)(H,23,24)(H,25,26) |
| InChI Key | ICQOLJWIBJJFEH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H18N4O9 |
| Molecular Weight | 374.30 g/mol |
| Exact Mass | 374.10737816 g/mol |
| Topological Polar Surface Area (TPSA) | 242.00 Ų |
| XlogP | -7.60 |
| Atomic LogP (AlogP) | -4.44 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2-[(2-amino-3-hydroxypropanoyl)amino]-2-[2-[2-(aminomethyl)-5-hydroxy-3-oxo-1,2-dihydropyrrol-4-yl]-2-oxoethyl]propanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/dc083910-859e-11ee-8bc3-474631d2ef07.jpg "2D Structure of 2-[(2-amino-3-hydroxypropanoyl)amino]-2-[2-[2-(aminomethyl)-5-hydroxy-3-oxo-1,2-dihydropyrrol-4-yl]-2-oxoethyl]propanedioic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7332 | 73.32% |
| Caco-2 | - | 0.9325 | 93.25% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5376 | 53.76% |
| OATP2B1 inhibitior | - | 0.7203 | 72.03% |
| OATP1B1 inhibitior | + | 0.9027 | 90.27% |
| OATP1B3 inhibitior | + | 0.9371 | 93.71% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8553 | 85.53% |
| P-glycoprotein inhibitior | - | 0.8870 | 88.70% |
| P-glycoprotein substrate | - | 0.6020 | 60.20% |
| CYP3A4 substrate | + | 0.5079 | 50.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8375 | 83.75% |
| CYP3A4 inhibition | - | 0.9934 | 99.34% |
| CYP2C9 inhibition | - | 0.8871 | 88.71% |
| CYP2C19 inhibition | - | 0.8763 | 87.63% |
| CYP2D6 inhibition | - | 0.9212 | 92.12% |
| CYP1A2 inhibition | - | 0.8283 | 82.83% |
| CYP2C8 inhibition | - | 0.7602 | 76.02% |
| CYP inhibitory promiscuity | - | 0.9694 | 96.94% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6034 | 60.34% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.9690 | 96.90% |
| Skin irritation | - | 0.7494 | 74.94% |
| Skin corrosion | - | 0.9219 | 92.19% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7722 | 77.22% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5986 | 59.86% |
| skin sensitisation | - | 0.8299 | 82.99% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6445 | 64.45% |
| Acute Oral Toxicity (c) | III | 0.5644 | 56.44% |
| Estrogen receptor binding | - | 0.5590 | 55.90% |
| Androgen receptor binding | + | 0.6955 | 69.55% |
| Thyroid receptor binding | - | 0.5529 | 55.29% |
| Glucocorticoid receptor binding | + | 0.6446 | 64.46% |
| Aromatase binding | - | 0.5575 | 55.75% |
| PPAR gamma | + | 0.7883 | 78.83% |
| Honey bee toxicity | - | 0.8823 | 88.23% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.9085 | 90.85% |
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 | 93.58% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.05% | 96.09% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 91.67% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.30% | 98.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.59% | 97.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.09% | 91.11% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.96% | 92.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.07% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.62% | 90.20% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.91% | 95.56% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.72% | 97.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.97% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.96% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.97% | 98.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.96% | 91.19% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.20% | 93.03% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 80.42% | 82.86% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.41% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.18% | 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 | 217203 |
| LOTUS | LTS0233477 |
| wikiData | Q82939826 |