(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4-[(E)-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxy-3,4-dihydro-2H-pyran-6-carboxylic acid
| Internal ID | cb298296-46be-431c-b3b3-278af5b3f996 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4-[(E)-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxy-3,4-dihydro-2H-pyran-6-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H34O18/c33-12-19(38)29-30(50-25(40)8-4-14-1-5-16(35)17(36)9-14)21(11-22(47-29)31(44)45)46-24(39)7-3-15-2-6-20(18(37)10-15)48-32-28(43)27(42)26(41)23(13-34)49-32/h1-11,19,21,23,26-30,32-38,41-43H,12-13H2,(H,44,45)/b7-3+,8-4+/t19-,21-,23-,26-,27+,28-,29-,30-,32-/m1/s1 |
| InChI Key | LMMUFUFTSHITNC-UIDMFYKTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H34O18 |
| Molecular Weight | 706.60 g/mol |
| Exact Mass | 706.17451423 g/mol |
| Topological Polar Surface Area (TPSA) | 300.00 Ų |
| XlogP | -0.30 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4-[(E)-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxy-3,4-dihydro-2H-pyran-6-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7798a280-8654-11ee-b757-8bd83dba1881.jpg "2D Structure of (2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4-[(E)-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxy-3,4-dihydro-2H-pyran-6-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.85% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 96.75% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.92% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.22% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.81% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.10% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.01% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.16% | 99.15% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 90.87% | 83.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.26% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.93% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.57% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.02% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.39% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.78% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.00% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.42% | 97.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.81% | 86.92% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.76% | 97.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.97% | 90.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.71% | 82.50% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.29% | 97.53% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.11% | 93.56% |
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.
| Lophocolea heterophylla |
| PubChem | 163185535 |
| LOTUS | LTS0223652 |
| wikiData | Q105154056 |