[(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]oxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 3,4-dimethoxybenzoate
| Internal ID | 8afa4f68-efb7-4b0e-8acc-e1eefb9f2a5b |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]oxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 3,4-dimethoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H36O16/c1-13-6-15-7-16(9-17(31)21(15)27(37)44-13)45-28-24(34)23(33)22(32)20(46-28)10-41-29-25(35)30(38,12-43-29)11-42-26(36)14-4-5-18(39-2)19(8-14)40-3/h4-5,7-9,13,20,22-25,28-29,31-35,38H,6,10-12H2,1-3H3/t13-,20-,22-,23+,24-,25+,28-,29-,30-/m1/s1 |
| InChI Key | QSUIILJSPQGUMV-VQUGLLGBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H36O16 |
| Molecular Weight | 652.60 g/mol |
| Exact Mass | 652.20033506 g/mol |
| Topological Polar Surface Area (TPSA) | 229.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]oxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 3,4-dimethoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/b0f2e9e0-8741-11ee-b6be-6b9a489bb025.jpg "2D Structure of [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(3R)-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]oxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 3,4-dimethoxybenzoate")
| 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 | 97.91% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.69% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.47% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.28% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.66% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.28% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.04% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.93% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.55% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.32% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.38% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.77% | 85.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.27% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.04% | 95.89% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 88.56% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.52% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.59% | 99.17% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 85.24% | 97.53% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.77% | 97.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.66% | 96.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.49% | 96.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.10% | 96.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.27% | 93.99% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.07% | 97.21% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.01% | 91.49% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.98% | 97.36% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.52% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.22% | 90.71% |
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.
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| There are no matching plants. |
| PubChem | 163085654 |
| LOTUS | LTS0065929 |
| wikiData | Q105227383 |