[3,4-Dihydroxy-5-[[3,4,5-trihydroxy-6-[(8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl)oxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 3,4,5-trimethoxybenzoate
| Internal ID | bbc5bda4-b050-4db5-a286-a10dec0c2d38 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-[(8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl)oxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 3,4,5-trimethoxybenzoate |
| SMILES (Canonical) | CC1CC2=C(C(=CC(=C2)OC3C(C(C(C(O3)COC4C(C(CO4)(COC(=O)C5=CC(=C(C(=C5)OC)OC)OC)O)O)O)O)O)O)C(=O)O1 |
| SMILES (Isomeric) | CC1CC2=C(C(=CC(=C2)OC3C(C(C(C(O3)COC4C(C(CO4)(COC(=O)C5=CC(=C(C(=C5)OC)OC)OC)O)O)O)O)O)O)C(=O)O1 |
| InChI | InChI=1S/C31H38O17/c1-13-5-14-6-16(9-17(32)21(14)28(38)46-13)47-29-24(35)23(34)22(33)20(48-29)10-43-30-26(36)31(39,12-45-30)11-44-27(37)15-7-18(40-2)25(42-4)19(8-15)41-3/h6-9,13,20,22-24,26,29-30,32-36,39H,5,10-12H2,1-4H3 |
| InChI Key | XNBPCDMESPZVBF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H38O17 |
| Molecular Weight | 682.60 g/mol |
| Exact Mass | 682.21089974 g/mol |
| Topological Polar Surface Area (TPSA) | 239.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of [3,4-Dihydroxy-5-[[3,4,5-trihydroxy-6-[(8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl)oxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 3,4,5-trimethoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/dea3b420-8658-11ee-ac0f-63c790f1c3b3.jpg "2D Structure of [3,4-Dihydroxy-5-[[3,4,5-trihydroxy-6-[(8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl)oxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 3,4,5-trimethoxybenzoate")
| 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 | 98.69% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.00% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.47% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.60% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.05% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.70% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.67% | 95.56% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 90.75% | 92.98% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.71% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.51% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.12% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.93% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.11% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.05% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.98% | 94.45% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.27% | 97.53% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.16% | 94.73% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.15% | 85.31% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.82% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.80% | 90.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.63% | 92.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.61% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.55% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.36% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.96% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.45% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.35% | 95.89% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.05% | 94.45% |
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 | 162921095 |
| LOTUS | LTS0056551 |
| wikiData | Q105331554 |