(2S)-2-[(2R,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-(3,4,5-trihydroxybenzoyl)oxyacetic acid
| Internal ID | 23f424bd-71fa-4229-986d-b4b418545f6d |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives > Galloyl esters |
| IUPAC Name | (2S)-2-[(2R,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-(3,4,5-trihydroxybenzoyl)oxyacetic acid |
| SMILES (Canonical) | C1=C(C=C(C(=C1O)O)O)C(=O)OC(C2C(C(C(=O)O2)O)O)C(=O)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]([C@H]2[C@@H]([C@H](C(=O)O2)O)O)C(=O)O |
| InChI | InChI=1S/C13H12O11/c14-4-1-3(2-5(15)6(4)16)12(21)24-10(11(19)20)9-7(17)8(18)13(22)23-9/h1-2,7-10,14-18H,(H,19,20)/t7-,8-,9-,10+/m1/s1 |
| InChI Key | SVYWZVZMBHFNGC-KYXWUPHJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H12O11 |
| Molecular Weight | 344.23 g/mol |
| Exact Mass | 344.03796119 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | -1.20 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[(2R,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-(3,4,5-trihydroxybenzoyl)oxyacetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2s-2-2r3r4r-34-dihydroxy-5-oxooxolan-2-yl-2-345-trihydroxybenzoyloxyacetic-acid.jpg "2D Structure of (2S)-2-[(2R,3R,4R)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-(3,4,5-trihydroxybenzoyl)oxyacetic 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 | 97.53% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 90.80% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.61% | 99.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.37% | 83.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.52% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.77% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.66% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.93% | 89.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 82.17% | 97.53% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.99% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.91% | 86.33% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.86% | 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.
| Phyllanthus emblica |
| PubChem | 87219915 |
| LOTUS | LTS0234454 |
| wikiData | Q105262548 |