[3,4,5,21,22,23-Hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[2,3-dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]oxycarbonylphenoxy]-3,4,5-trihydroxybenzoate
| Internal ID | 616e45a5-5edb-45f7-a636-3da33d14ff45 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[2,3-dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]oxycarbonylphenoxy]-3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4OC5=CC(=CC(=C5O)O)C(=O)OC6C(C(C(C(O6)CO)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| SMILES (Isomeric) | C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4OC5=CC(=CC(=C5O)O)C(=O)OC6C(C(C(C(O6)CO)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| InChI | InChI=1S/C68H52O44/c69-14-37-49(90)55(107-59(94)16-1-24(70)41(82)25(71)2-16)57(109-61(96)18-5-28(74)43(84)29(75)6-18)67(104-37)112-63(98)20-9-32(78)45(86)36(10-20)103-53-23(13-35(81)48(89)52(53)93)66(101)110-58-56(108-60(95)17-3-26(72)42(83)27(73)4-17)54-38(105-68(58)111-62(97)19-7-30(76)44(85)31(77)8-19)15-102-64(99)21-11-33(79)46(87)50(91)39(21)40-22(65(100)106-54)12-34(80)47(88)51(40)92/h1-13,37-38,49,54-58,67-93H,14-15H2 |
| InChI Key | FEMRHPFUMYNQOP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C68H52O44 |
| Molecular Weight | 1573.10 g/mol |
| Exact Mass | 1572.1831449 g/mol |
| Topological Polar Surface Area (TPSA) | 744.00 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of [3,4,5,21,22,23-Hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[2,3-dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]oxycarbonylphenoxy]-3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/5efc6800-84dc-11ee-ad62-9bb01ae051ee.jpg "2D Structure of [3,4,5,21,22,23-Hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[2,3-dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]oxycarbonylphenoxy]-3,4,5-trihydroxybenzoate")
| 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 | 99.29% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.67% | 95.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 94.65% | 96.21% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.41% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.83% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.65% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.36% | 89.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 91.26% | 83.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.31% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.42% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.38% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 88.09% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.71% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.73% | 99.15% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.72% | 89.34% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.84% | 86.92% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.69% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.69% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.29% | 97.21% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.49% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.18% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.11% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.90% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.74% | 92.62% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.23% | 93.18% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.70% | 85.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.49% | 92.50% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.49% | 94.42% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.09% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.71% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.65% | 98.75% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.03% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162929691 |
| LOTUS | LTS0008626 |
| wikiData | Q104994050 |