(2R,3R)-3-hydroxy-2-[(4-hydroxyphenyl)methyl]-2-[(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxybutanedioic acid
| Internal ID | 3502e5dc-9a86-4c4a-b0d3-6efb498b7093 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (2R,3R)-3-hydroxy-2-[(4-hydroxyphenyl)methyl]-2-[(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxybutanedioic acid |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C=CC(=O)OC(CC2=CC=C(C=C2)O)(C(C(=O)O)O)C(=O)O)OC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)/C=C/C(=O)O[C@](CC2=CC=C(C=C2)O)([C@H](C(=O)O)O)C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| InChI | InChI=1S/C27H30O15/c1-39-17-10-13(4-8-16(17)40-25-22(33)21(32)20(31)18(12-28)41-25)5-9-19(30)42-27(26(37)38,23(34)24(35)36)11-14-2-6-15(29)7-3-14/h2-10,18,20-23,25,28-29,31-34H,11-12H2,1H3,(H,35,36)(H,37,38)/b9-5+/t18-,20-,21+,22-,23+,25-,27-/m1/s1 |
| InChI Key | GOCXZTVSSUGKEN-DEOXWBPKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H30O15 |
| Molecular Weight | 594.50 g/mol |
| Exact Mass | 594.15847025 g/mol |
| Topological Polar Surface Area (TPSA) | 250.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of (2R,3R)-3-hydroxy-2-[(4-hydroxyphenyl)methyl]-2-[(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxybutanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/706352a0-85f8-11ee-9193-1593f4fdf54c.jpg "2D Structure of (2R,3R)-3-hydroxy-2-[(4-hydroxyphenyl)methyl]-2-[(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxybutanedioic 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 | 98.72% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.19% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.04% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.46% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.86% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.65% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.39% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.54% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.18% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.13% | 95.56% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 89.18% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.01% | 98.75% |
| CHEMBL3194 | P02766 | Transthyretin | 87.08% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.95% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.66% | 94.45% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.59% | 89.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.35% | 85.14% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.39% | 90.20% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.96% | 94.73% |
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.
| Actaea heracleifolia |
| PubChem | 163192944 |
| LOTUS | LTS0205911 |
| wikiData | Q105013729 |