(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropoxy]oxane-2-carboxylic acid
| Internal ID | 12da2feb-7fa6-494c-94d0-a3744ab48ac6 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucuronides > O-glucuronides |
| IUPAC Name | (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropoxy]oxane-2-carboxylic acid |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C=CC(=O)OCC(COC2C(C(C(C(O2)C(=O)O)O)O)O)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)/C=C/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)O |
| InChI | InChI=1S/C19H24O12/c1-28-12-6-9(2-4-11(12)21)3-5-13(22)29-7-10(20)8-30-19-16(25)14(23)15(24)17(31-19)18(26)27/h2-6,10,14-17,19-21,23-25H,7-8H2,1H3,(H,26,27)/b5-3+/t10-,14-,15-,16+,17-,19-/m0/s1 |
| InChI Key | OXRPUBQOXZHCQX-NWPDDBIASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24O12 |
| Molecular Weight | 444.40 g/mol |
| Exact Mass | 444.12677620 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | -0.80 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropoxy]oxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/84628920-83df-11ee-8694-b919f71a862d.jpg "2D Structure of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropoxy]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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.85% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.25% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.21% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 94.58% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.00% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.84% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.46% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.74% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.64% | 85.14% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.24% | 89.62% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.04% | 85.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.43% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.70% | 98.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.94% | 89.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.31% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.04% | 92.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.39% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.50% | 99.15% |
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.
| Beta vulgaris |
| Elaphoglossum yungense |
| PubChem | 163189784 |
| LOTUS | LTS0195092 |
| wikiData | Q27138640 |