(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(1H-pyrrole-2-carbonyloxy)propoxy]oxane-2-carboxylic acid
| Internal ID | 88f45670-9ef6-4356-8077-b21ec13f9541 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucuronides > O-glucuronides |
| IUPAC Name | (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(1H-pyrrole-2-carbonyloxy)propoxy]oxane-2-carboxylic acid |
| SMILES (Canonical) | C1=CNC(=C1)C(=O)OCC(COC2C(C(C(C(O2)C(=O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CNC(=C1)C(=O)OC[C@@H](CO[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C(=O)O)O)O)O)O |
| InChI | InChI=1S/C14H19NO10/c16-6(4-23-13(22)7-2-1-3-15-7)5-24-14-10(19)8(17)9(18)11(25-14)12(20)21/h1-3,6,8-11,14-19H,4-5H2,(H,20,21)/t6-,8+,9+,10-,11+,14-/m0/s1 |
| InChI Key | ICWRPDDCODKCEK-QTQQBFJESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H19NO10 |
| Molecular Weight | 361.30 g/mol |
| Exact Mass | 361.10089580 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | -1.80 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(1H-pyrrole-2-carbonyloxy)propoxy]oxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/49c65650-856b-11ee-8d79-fb75f72bdd97.jpg "2D Structure of (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-(1H-pyrrole-2-carbonyloxy)propoxy]oxane-2-carboxylic 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.72% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.28% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.59% | 91.11% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.13% | 85.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.13% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.35% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.33% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.24% | 94.45% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.81% | 83.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.52% | 90.17% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.16% | 93.04% |
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.
| Ananas comosus |
| PubChem | 162993085 |
| LOTUS | LTS0116077 |
| wikiData | Q105111208 |