(2S)-4-hydroxy-5-[[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]amino]-5-oxo-2-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid
| Internal ID | f558b45f-dfa9-4238-8a54-08768a4647fe |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Glutamine and derivatives |
| IUPAC Name | (2S)-4-hydroxy-5-[[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]amino]-5-oxo-2-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid |
| SMILES (Canonical) | C=CC(=CNC(=O)C(CC(C(=O)O)NC1(C(C(C(CO1)O)O)O)CO)O)CO |
| SMILES (Isomeric) | C=C/C(=C/NC(=O)C(C[C@@H](C(=O)O)N[C@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)CO)O)/CO |
| InChI | InChI=1S/C16H26N2O10/c1-2-8(5-19)4-17-14(25)10(21)3-9(15(26)27)18-16(7-20)13(24)12(23)11(22)6-28-16/h2,4,9-13,18-24H,1,3,5-7H2,(H,17,25)(H,26,27)/b8-4-/t9-,10?,11+,12+,13-,16+/m0/s1 |
| InChI Key | APAYRHXLWFHMHN-AFGVZPFJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H26N2O10 |
| Molecular Weight | 406.38 g/mol |
| Exact Mass | 406.15874503 g/mol |
| Topological Polar Surface Area (TPSA) | 209.00 Ų |
| XlogP | -5.10 |
| There are no found synonyms. |
![2D Structure of (2S)-4-hydroxy-5-[[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]amino]-5-oxo-2-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/953aedf0-8341-11ee-b952-99e270b47e4d.jpg "2D Structure of (2S)-4-hydroxy-5-[[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]amino]-5-oxo-2-[[(2R,3S,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]amino]pentanoic 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.55% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.50% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.99% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.79% | 96.09% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 90.03% | 82.05% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.42% | 85.31% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.03% | 95.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.84% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.62% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.91% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.83% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.45% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.88% | 96.38% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.12% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.12% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 82.92% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.27% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.13% | 99.17% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 81.52% | 97.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.33% | 91.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.22% | 89.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.20% | 92.88% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.00% | 98.75% |
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.
To see more specific details click the taxa you are interested in.
| Hemerocallis fulva |
| PubChem | 101489516 |
| LOTUS | LTS0154379 |
| wikiData | Q104916161 |