4-[6-[[(10R,12S,13S)-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]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-3,5-dihydroxybenzoic acid
| Internal ID | 4718fb42-1b6c-4a69-8105-db9114a57b2b |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 4-[6-[[(10R,12S,13S)-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]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-3,5-dihydroxybenzoic acid |
| SMILES (Canonical) | C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4OC5=C(C=C(C=C5O)C(=O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O |
| SMILES (Isomeric) | C1C2[C@H](C([C@@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4OC5=C(C=C(C=C5O)C(=O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O |
| InChI | InChI=1S/C48H34O31/c49-17-3-12(4-18(50)29(17)58)43(68)77-40-39-26(10-73-45(70)14-7-21(53)31(60)34(63)27(14)28-15(46(71)76-39)8-22(54)32(61)35(28)64)74-48(79-44(69)13-5-19(51)30(59)20(52)6-13)41(40)78-47(72)16-9-23(55)33(62)36(65)37(16)75-38-24(56)1-11(42(66)67)2-25(38)57/h1-9,26,39-41,48-65H,10H2,(H,66,67)/t26?,39-,40?,41+,48+/m1/s1 |
| InChI Key | BPQORPJIFMFHKS-YVEDIBGISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H34O31 |
| Molecular Weight | 1106.80 g/mol |
| Exact Mass | 1106.10840428 g/mol |
| Topological Polar Surface Area (TPSA) | 531.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of 4-[6-[[(10R,12S,13S)-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]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-3,5-dihydroxybenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d0934c40-8655-11ee-838a-c5ab18d347ce.jpg "2D Structure of 4-[6-[[(10R,12S,13S)-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]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-3,5-dihydroxybenzoic acid")
| 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 | 98.38% | 91.11% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 96.48% | 83.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.27% | 91.49% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 93.61% | 94.42% |
| CHEMBL3194 | P02766 | Transthyretin | 93.37% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.49% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.76% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.71% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.78% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.39% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.32% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.04% | 89.34% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.22% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.17% | 97.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.36% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.06% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.93% | 95.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.95% | 95.17% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 82.59% | 95.64% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.12% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.42% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.69% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.17% | 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.
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| There are no matching plants. |
| PubChem | 163021238 |
| LOTUS | LTS0129066 |
| wikiData | Q104943557 |