[2-[3,4-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-amino-3-(4-hydroxyphenyl)propanoate
| Internal ID | e76102ad-da8f-4cb4-8248-21b25639d348 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters > Alpha-amino acyl ester of carbohydrates |
| IUPAC Name | [2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-amino-3-(4-hydroxyphenyl)propanoate |
| SMILES (Canonical) | C1=CC(=CC=C1CC(C(=O)OC2C(C(C(OC2OC3(C(C(C(O3)CO)O)O)CO)CO)O)O)N)O |
| SMILES (Isomeric) | C1=CC(=CC=C1CC(C(=O)OC2C(C(C(OC2OC3(C(C(C(O3)CO)O)O)CO)CO)O)O)N)O |
| InChI | InChI=1S/C21H31NO13/c22-11(5-9-1-3-10(26)4-2-9)19(31)33-17-16(29)14(27)12(6-23)32-20(17)35-21(8-25)18(30)15(28)13(7-24)34-21/h1-4,11-18,20,23-30H,5-8,22H2 |
| InChI Key | VMEPGASCAOVEGW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H31NO13 |
| Molecular Weight | 505.50 g/mol |
| Exact Mass | 505.17954004 g/mol |
| Topological Polar Surface Area (TPSA) | 242.00 Ų |
| XlogP | -2.40 |
| There are no found synonyms. |
![2D Structure of [2-[3,4-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-amino-3-(4-hydroxyphenyl)propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/af630a50-84d6-11ee-bd7c-5983c53825e6.jpg "2D Structure of [2-[3,4-Dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2-amino-3-(4-hydroxyphenyl)propanoate")
| 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 | 98.02% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.26% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.97% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.62% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.33% | 99.17% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 90.16% | 94.97% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 90.13% | 85.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 89.96% | 97.53% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.59% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.30% | 97.09% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 88.53% | 94.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.40% | 92.29% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.12% | 95.93% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 87.45% | 89.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.44% | 94.73% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.96% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.90% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.83% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.32% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.30% | 91.49% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.21% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.89% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.66% | 93.10% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.45% | 93.04% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.73% | 94.23% |
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.
| Ipomoea batatas |
| PubChem | 73122874 |
| LOTUS | LTS0075722 |
| wikiData | Q105288951 |