[(10R,13R,14R,15S)-3,4,5,11,20,21,22-heptahydroxy-8,17-dioxo-14-(3,4,5-trihydroxybenzoyl)oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl 3,4,5-trihydroxybenzoate
| Internal ID | bd478691-d286-40b5-b595-275f9d71e8a7 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(10R,13R,14R,15S)-3,4,5,11,20,21,22-heptahydroxy-8,17-dioxo-14-(3,4,5-trihydroxybenzoyl)oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O |
| InChI | InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(47)52-7-18-27(54-31(48)9-3-14(37)22(42)15(38)4-9)28-29(34(51)53-18)56-33(50)11-6-17(40)24(44)26(46)20(11)19-10(32(49)55-28)5-16(39)23(43)25(19)45/h1-6,18,27-29,34-46,51H,7H2/t18-,27-,28+,29-,34?/m1/s1 |
| InChI Key | TYNMNHMNJMTUEU-HTCCRONFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H26O22 |
| Molecular Weight | 786.60 g/mol |
| Exact Mass | 786.09157245 g/mol |
| Topological Polar Surface Area (TPSA) | 377.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of [(10R,13R,14R,15S)-3,4,5,11,20,21,22-heptahydroxy-8,17-dioxo-14-(3,4,5-trihydroxybenzoyl)oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/f86850d0-84be-11ee-a457-131e07f6d421.jpg "2D Structure of [(10R,13R,14R,15S)-3,4,5,11,20,21,22-heptahydroxy-8,17-dioxo-14-(3,4,5-trihydroxybenzoyl)oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl 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 | 98.77% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.17% | 91.49% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 95.96% | 95.64% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 94.64% | 83.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.88% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.16% | 95.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.62% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.18% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.40% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.73% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.58% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.31% | 89.34% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.88% | 96.95% |
| CHEMBL3194 | P02766 | Transthyretin | 85.74% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.85% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.74% | 99.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.14% | 97.21% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.72% | 99.15% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.72% | 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.
| Phyllagathis rotundifolia |
| Pleroma semidecandrum |
| Stachyurus praecox |
| PubChem | 10747840 |
| LOTUS | LTS0124758 |
| wikiData | Q104402038 |