[3,4,5,13,21,22,23-Heptahydroxy-8,18-dioxo-11-(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] 3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoate
| Internal ID | 6a0c4459-9ae6-4a4a-b620-d91e4598258b |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(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] 3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoate |
| SMILES (Canonical) | C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C5=C6C(=C4)C(=O)OC7=C6C(=CC(=C7O)O)C(=O)O5)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| SMILES (Isomeric) | C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C5=C6C(=C4)C(=O)OC7=C6C(=CC(=C7O)O)C(=O)O5)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| InChI | InChI=1S/C48H30O30/c49-15-1-9(2-16(50)27(15)55)42(64)77-40-37-22(8-71-43(65)10-3-17(51)28(56)33(61)23(10)24-11(44(66)74-37)4-18(52)29(57)34(24)62)73-48(70)41(40)78-47(69)14-6-19(53)30(58)35(63)36(14)72-21-7-13-26-25-12(45(67)76-39(26)32(21)60)5-20(54)31(59)38(25)75-46(13)68/h1-7,22,37,40-41,48-63,70H,8H2 |
| InChI Key | NELJHVPUFBRAMZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H30O30 |
| Molecular Weight | 1086.70 g/mol |
| Exact Mass | 1086.08218953 g/mol |
| Topological Polar Surface Area (TPSA) | 500.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of [3,4,5,13,21,22,23-Heptahydroxy-8,18-dioxo-11-(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] 3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/689b9260-8593-11ee-a843-0bc4bc412490.jpg "2D Structure of [3,4,5,13,21,22,23-Heptahydroxy-8,18-dioxo-11-(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] 3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoate")
| 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 | 99.80% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.57% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.83% | 95.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.72% | 94.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 96.18% | 83.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.99% | 89.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 94.12% | 83.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.09% | 89.34% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.78% | 97.21% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 92.64% | 94.42% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.57% | 96.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.48% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.55% | 99.23% |
| CHEMBL3194 | P02766 | Transthyretin | 90.95% | 90.71% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 90.83% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.60% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.52% | 95.89% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 86.73% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.87% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.68% | 98.75% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 85.54% | 97.31% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.16% | 99.15% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.63% | 92.62% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 84.15% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.07% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.63% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.17% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.15% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.62% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.49% | 97.09% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 80.48% | 95.78% |
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.
| Camellia oleifera |
| Cornus officinalis |
| Eucalyptus alba |
| Oenothera laciniata |
| PubChem | 16182046 |
| LOTUS | LTS0210173 |
| wikiData | Q105178021 |