[6-[4,5-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3a,4-dihydroxy-5'-methyl-3,8-dioxospiro[5,5a,6,7,8a,8b-hexahydro-4H-thieno[3,2-g][1]benzofuran-2,2'-oxane]-4'-yl] 4-hydroxy-3-methoxybenzoate
| Internal ID | e8734946-8d1d-4333-8e5e-d93b5203a495 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [6-[4,5-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3a,4-dihydroxy-5'-methyl-3,8-dioxospiro[5,5a,6,7,8a,8b-hexahydro-4H-thieno[3,2-g][1]benzofuran-2,2'-oxane]-4'-yl] 4-hydroxy-3-methoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H68O28S/c1-14-12-65-46(10-22(14)69-40(60)18-6-7-20(49)21(8-18)64-5)45(61)47(62)25(50)9-19-24(13-76(63)38(19)39(47)75-46)71-43-36(32(57)28(53)17(4)68-43)73-44-37(74-42-34(59)31(56)27(52)16(3)67-42)35(29(54)23(11-48)70-44)72-41-33(58)30(55)26(51)15(2)66-41/h6-8,14-17,19,22-39,41-44,48-59,62H,9-13H2,1-5H3 |
| InChI Key | UIPAARDLEGMHCG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H68O28S |
| Molecular Weight | 1113.10 g/mol |
| Exact Mass | 1112.36178268 g/mol |
| Topological Polar Surface Area (TPSA) | 444.00 Ų |
| XlogP | -6.00 |
| There are no found synonyms. |
![2D Structure of [6-[4,5-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3a,4-dihydroxy-5'-methyl-3,8-dioxospiro[5,5a,6,7,8a,8b-hexahydro-4H-thieno[3,2-g][1]benzofuran-2,2'-oxane]-4'-yl] 4-hydroxy-3-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/bec6a360-85bd-11ee-b9a5-c154aeebfbd0.jpg "2D Structure of [6-[4,5-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3a,4-dihydroxy-5'-methyl-3,8-dioxospiro[5,5a,6,7,8a,8b-hexahydro-4H-thieno[3,2-g][1]benzofuran-2,2'-oxane]-4'-yl] 4-hydroxy-3-methoxybenzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.29% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.16% | 91.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 97.90% | 97.36% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.96% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.05% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.74% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.33% | 96.61% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.21% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.64% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.22% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.14% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.86% | 99.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.50% | 91.24% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 89.06% | 94.97% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.96% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.31% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.89% | 95.83% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.28% | 96.21% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.16% | 96.90% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.09% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.91% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.46% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.21% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.79% | 96.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.12% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.01% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.90% | 85.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.55% | 92.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.61% | 97.14% |
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.
| There are no matching plants. |
| PubChem | 73307114 |
| LOTUS | LTS0128711 |
| wikiData | Q105273524 |