2-[(1R,2R)-3-oxo-2-[(Z)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid
| Internal ID | 2e877bdb-5f41-4ff4-a9bc-ceb4937bdc0c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | 2-[(1R,2R)-3-oxo-2-[(Z)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid |
| SMILES (Canonical) | C1CC(=O)C(C1CC(=O)O)CC=CCCOC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O |
| SMILES (Isomeric) | C1CC(=O)[C@@H]([C@H]1CC(=O)O)C/C=C\CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O |
| InChI | InChI=1S/C25H32O13/c26-15-6-5-12(10-19(29)30)14(15)4-2-1-3-7-36-25-23(34)22(33)21(32)18(38-25)11-37-24(35)13-8-16(27)20(31)17(28)9-13/h1-2,8-9,12,14,18,21-23,25,27-28,31-34H,3-7,10-11H2,(H,29,30)/b2-1-/t12-,14-,18-,21-,22+,23-,25-/m1/s1 |
| InChI Key | YNGJOPKAULIOQY-QUZKLYMESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H32O13 |
| Molecular Weight | 540.50 g/mol |
| Exact Mass | 540.18429107 g/mol |
| Topological Polar Surface Area (TPSA) | 221.00 Ų |
| XlogP | -0.60 |
| (1R,2R)-2-[(2Z)-5-(6-O-Galloyl-beta-D-glucopyranosyloxy)-2-pentenyl]-3-oxocyclopentane-1-acetic acid |
![2D Structure of 2-[(1R,2R)-3-oxo-2-[(Z)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/07/1r2r-2-2z-5-6-o-galloyl-beta-d-glucopyranosyloxy-2-pentenyl-3-oxocyclopentane-1-acetic-acid.jpg "2D Structure of 2-[(1R,2R)-3-oxo-2-[(Z)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxypent-2-enyl]cyclopentyl]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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.72% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.55% | 99.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 92.85% | 83.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.00% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.80% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.64% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.46% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.87% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.89% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.02% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.69% | 95.89% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.52% | 93.04% |
| CHEMBL3194 | P02766 | Transthyretin | 83.33% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.74% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.70% | 89.34% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 82.35% | 95.64% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.32% | 90.24% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.88% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.23% | 99.23% |
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.
| Artemisia afra |
| Epipactis palustris |
| Pimenta dioica |
| Rumex obtusifolius |
| PubChem | 24879474 |
| NPASS | NPC49173 |
| ChEMBL | CHEMBL463850 |
| LOTUS | LTS0096683 |
| wikiData | Q105350916 |