(S)-3-[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-(L-leucyl)aminohexanoyl]amino-3-phenylpropionic acid
| Internal ID | 0deb4e17-2831-41f4-804a-63dac7ce034e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives |
| IUPAC Name | (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H33N3O8/c1-11(2)8-13(22)20(31)24-15(10-25)17(28)18(29)19(30)21(32)23-14(9-16(26)27)12-6-4-3-5-7-12/h3-7,11,13-15,17-19,25,28-30H,8-10,22H2,1-2H3,(H,23,32)(H,24,31)(H,26,27)/t13-,14-,15-,17+,18+,19-/m0/s1 |
| InChI Key | PSSAPTMCCOBBEJ-YEECJIJSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H33N3O8 |
| Molecular Weight | 455.50 g/mol |
| Exact Mass | 455.22676502 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | -4.10 |
| SCHEMBL6559733 |
| PSSAPTMCCOBBEJ-YEECJIJSSA-N |
| (S)-3-[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-(L-leucyl)aminohexanoyl]amino-3-phenylpropionic acid |
| 219823-30-0 |
![2D Structure of (S)-3-[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-(L-leucyl)aminohexanoyl]amino-3-phenylpropionic acid](https://plantaedb.com/storage/docs/compounds/2023/11/s-3-2s3r4r5s-2346-tetrahydroxy-5-l-leucylaminohexanoylamino-3-phenylpropionic-acid.jpg "2D Structure of (S)-3-[(2S,3R,4R,5S)-2,3,4,6-tetrahydroxy-5-(L-leucyl)aminohexanoyl]amino-3-phenylpropionic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.20% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.44% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.98% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.92% | 83.82% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.91% | 90.20% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.22% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.11% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.70% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.01% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.00% | 94.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.83% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.28% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 83.91% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.45% | 95.50% |
| CHEMBL3776 | Q14790 | Caspase-8 | 82.05% | 97.06% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.96% | 89.63% |
| CHEMBL3308 | P55212 | Caspase-6 | 81.82% | 97.56% |
| CHEMBL268 | P43235 | Cathepsin K | 81.51% | 96.85% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.21% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.94% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.71% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10456696 |
| LOTUS | LTS0051161 |
| wikiData | Q105214372 |