(2S)-2-[[(2S,3R,4S)-2-amino-4-hydroxy-4-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-2-[(2S,3R,4S,5S)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
| Internal ID | c0b7152d-326d-4b78-8050-bc747fb6ec84 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S)-2-[[(2S,3R,4S)-2-amino-4-hydroxy-4-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-2-[(2S,3R,4S,5S)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid |
| SMILES (Canonical) | CC(C(C1=CC=C(C=C1)O)O)C(C(=O)NC(C2C(C(C(O2)N3C=C(NC3=O)C=O)O)O)C(=O)O)N |
| SMILES (Isomeric) | C[C@@H]([C@@H](C1=CC=C(C=C1)O)O)[C@@H](C(=O)N[C@@H]([C@H]2[C@@H]([C@@H]([C@H](O2)N3C=C(NC3=O)C=O)O)O)C(=O)O)N |
| InChI | InChI=1S/C21H26N4O10/c1-8(14(28)9-2-4-11(27)5-3-9)12(22)18(31)24-13(20(32)33)17-15(29)16(30)19(35-17)25-6-10(7-26)23-21(25)34/h2-8,12-17,19,27-30H,22H2,1H3,(H,23,34)(H,24,31)(H,32,33)/t8-,12+,13+,14+,15-,16+,17+,19+/m1/s1 |
| InChI Key | OYYBZOZCMOFKEF-NRTONWLOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26N4O10 |
| Molecular Weight | 494.50 g/mol |
| Exact Mass | 494.16489304 g/mol |
| Topological Polar Surface Area (TPSA) | 232.00 Ų |
| XlogP | -4.80 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[[(2S,3R,4S)-2-amino-4-hydroxy-4-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-2-[(2S,3R,4S,5S)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/db952800-85cb-11ee-85f3-772419d72197.jpg "2D Structure of (2S)-2-[[(2S,3R,4S)-2-amino-4-hydroxy-4-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-2-[(2S,3R,4S,5S)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic 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 | 98.42% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.95% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.56% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.19% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.75% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.29% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.82% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.21% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.94% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.05% | 89.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.54% | 83.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.51% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.51% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.27% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.44% | 95.89% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.32% | 95.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.53% | 99.17% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.73% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.51% | 100.00% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 81.07% | 95.48% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.53% | 93.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163186523 |
| LOTUS | LTS0070841 |
| wikiData | Q105203609 |