2-[3,4,5-Trihydroxy-6-[2-hydroxy-1-(pyrrolidine-2-carbonylamino)propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate
| Internal ID | ea7036d5-e6c6-4981-af1d-84a59f0b08d4 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Proline and derivatives |
| IUPAC Name | 2-[3,4,5-trihydroxy-6-[2-hydroxy-1-(pyrrolidine-2-carbonylamino)propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32N2O9S/c1-11(25)15(24-20(30)13-6-4-8-23-13)19-17(28)16(27)18(29)22(33-19)34-10-9-32-21(31)12-5-2-3-7-14(12)26/h2-3,5,7,11,13,15-19,22-23,25-29H,4,6,8-10H2,1H3,(H,24,30) |
| InChI Key | GEJPGRHNEXXHBZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32N2O9S |
| Molecular Weight | 500.60 g/mol |
| Exact Mass | 500.18285178 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 0.40 |
| 40736-32-1 |
| 2-[3,4,5-trihydroxy-6-[2-hydroxy-1-(pyrrolidine-2-carbonylamino)propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate |
| DTXSID90961156 |
| 2-[(6,8-Dideoxy-6-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}octopyranosyl)thio]ethyl 2-hydroxybenzoate |
| D-erythro-alpha-D-galacto-Octopyranoside, 2-((2-hydroxybenzoyl)oxy)ethyl 6,8-dideoxy-6-((2-pyrrolidinylcarbonyl)amino)-1-thio-, (S)- |
![2D Structure of 2-[3,4,5-Trihydroxy-6-[2-hydroxy-1-(pyrrolidine-2-carbonylamino)propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/8d7d9980-853e-11ee-9a6c-a96c5f9f8549.jpg "2D Structure of 2-[3,4,5-Trihydroxy-6-[2-hydroxy-1-(pyrrolidine-2-carbonylamino)propyl]oxan-2-yl]sulfanylethyl 2-hydroxybenzoate")
| 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 | 98.58% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.18% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.82% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.12% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.64% | 90.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.25% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.73% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.67% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.92% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.86% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.36% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.27% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.09% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.79% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.13% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.98% | 90.17% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.83% | 85.31% |
| CHEMBL5028 | O14672 | ADAM10 | 84.17% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.32% | 98.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.02% | 88.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.79% | 93.03% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.66% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.49% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.32% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.69% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.56% | 97.21% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.34% | 90.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.29% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 191033 |
| LOTUS | LTS0197845 |
| wikiData | Q82942497 |