[(10R,11R,12S,13S,15R)-13-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(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-11-yl] 3,4,5-trihydroxybenzoate
| Internal ID | f8d77e59-0c8d-4f1a-bed8-c354b7aa2e98 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(10R,11R,12S,13S,15R)-13-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(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-11-yl] 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H32O25/c1-10(43)24-15(44)8-16(45)27(32(24)56)36-38(67-40(60)12-4-19(48)29(53)20(49)5-12)37(66-39(59)11-2-17(46)28(52)18(47)3-11)35-23(64-36)9-63-41(61)13-6-21(50)30(54)33(57)25(13)26-14(42(62)65-35)7-22(51)31(55)34(26)58/h2-8,23,35-38,44-58H,9H2,1H3/t23-,35-,36+,37+,38+/m1/s1 |
| InChI Key | BFPRZXFAVHXMRP-LSBSIGOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C42H32O25 |
| Molecular Weight | 936.70 g/mol |
| Exact Mass | 936.12326650 g/mol |
| Topological Polar Surface Area (TPSA) | 435.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [(10R,11R,12S,13S,15R)-13-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(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-11-yl] 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/1e6046b0-8712-11ee-910c-9dd240624847.jpg "2D Structure of [(10R,11R,12S,13S,15R)-13-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12-(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-11-yl] 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 | 98.75% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.72% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.25% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.03% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.00% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.02% | 91.19% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.93% | 83.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.59% | 94.42% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.55% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.52% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.06% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.59% | 90.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.24% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.72% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.03% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.10% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.97% | 97.21% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.63% | 95.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.23% | 92.50% |
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.
| Syzygium aromaticum |
| PubChem | 162939894 |
| LOTUS | LTS0073168 |
| wikiData | Q104934709 |