L-Cysteine, N-acetyl-, 3-hydroxy-2-(1-hydroxy-2-methylpropyl)-4-methyl-5-oxo-2-pyrrolidinecarboxylate (ester), [2R-[2alpha,2(S*),3alpha,4.]]-
| Internal ID | 7ac6e7c2-5b88-40df-8977-be47534fd984 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | (2R)-2-acetamido-3-[(2R,3S,4R)-3-hydroxy-2-[(1R)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24N2O7S/c1-6(2)10(19)15(11(20)7(3)12(21)17-15)14(24)25-5-9(13(22)23)16-8(4)18/h6-7,9-11,19-20H,5H2,1-4H3,(H,16,18)(H,17,21)(H,22,23)/t7-,9+,10-,11+,15-/m1/s1 |
| InChI Key | DAQAKHDKYAWHCG-WBMULXAQSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H24N2O7S |
| Molecular Weight | 376.40 g/mol |
| Exact Mass | 376.13042228 g/mol |
| Topological Polar Surface Area (TPSA) | 178.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | -1.28 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of L-Cysteine, N-acetyl-, 3-hydroxy-2-(1-hydroxy-2-methylpropyl)-4-methyl-5-oxo-2-pyrrolidinecarboxylate (ester), [2R-[2alpha,2(S*),3alpha,4.]]-](https://plantaedb.com/storage/docs/compounds/2023/11/14963fc0-8606-11ee-b00a-43048f6d349b.jpg "2D Structure of L-Cysteine, N-acetyl-, 3-hydroxy-2-(1-hydroxy-2-methylpropyl)-4-methyl-5-oxo-2-pyrrolidinecarboxylate (ester), [2R-[2alpha,2(S*),3alpha,4.]]-")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6880 | 68.80% |
| Caco-2 | - | 0.8503 | 85.03% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7029 | 70.29% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.8674 | 86.74% |
| OATP1B3 inhibitior | + | 0.9335 | 93.35% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7951 | 79.51% |
| P-glycoprotein inhibitior | - | 0.8203 | 82.03% |
| P-glycoprotein substrate | - | 0.5735 | 57.35% |
| CYP3A4 substrate | + | 0.5417 | 54.17% |
| CYP2C9 substrate | - | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.8681 | 86.81% |
| CYP3A4 inhibition | - | 0.9427 | 94.27% |
| CYP2C9 inhibition | - | 0.8942 | 89.42% |
| CYP2C19 inhibition | - | 0.9197 | 91.97% |
| CYP2D6 inhibition | - | 0.9245 | 92.45% |
| CYP1A2 inhibition | - | 0.9088 | 90.88% |
| CYP2C8 inhibition | - | 0.9194 | 91.94% |
| CYP inhibitory promiscuity | - | 0.9405 | 94.05% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6583 | 65.83% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9750 | 97.50% |
| Skin irritation | - | 0.7811 | 78.11% |
| Skin corrosion | - | 0.9285 | 92.85% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7342 | 73.42% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8507 | 85.07% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6263 | 62.63% |
| Acute Oral Toxicity (c) | III | 0.5690 | 56.90% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.6189 | 61.89% |
| Thyroid receptor binding | + | 0.5668 | 56.68% |
| Glucocorticoid receptor binding | - | 0.5422 | 54.22% |
| Aromatase binding | - | 0.5819 | 58.19% |
| PPAR gamma | + | 0.6070 | 60.70% |
| Honey bee toxicity | - | 0.8851 | 88.51% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.4708 | 47.08% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL3831201 | P49721 | 20S proteasome |
259 nM |
IC50 |
via Super-PRED
|
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 |
160 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.75% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.36% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.17% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.05% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.65% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.62% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.29% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.66% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.61% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.38% | 96.47% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.88% | 98.59% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.30% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.89% | 95.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.32% | 92.29% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.00% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.75% | 89.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.10% | 96.90% |
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 | 24742079 |
| LOTUS | LTS0177862 |
| wikiData | Q104973856 |