CID 338147
| Internal ID | c7e85ef9-321c-402e-9c96-953c531d7c2d |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(1R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O |
| SMILES (Isomeric) | C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)[C@@](C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O |
| InChI | InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18?,23-,30?,32?,33?,39?,41-/m0/s1 |
| InChI Key | JQQBXPCJFAKSPG-CFJALHDPSA-N |
| Popularity | 95 references in papers |
| Molecular Formula | C41H28O27 |
| Molecular Weight | 952.60 g/mol |
| Exact Mass | 952.08179561 g/mol |
| Topological Polar Surface Area (TPSA) | 450.00 Ų |
| XlogP | -0.60 |
| 60976-49-0 |
| NSC359346 |
| NSC-359346 |
| 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 | 99.55% | 91.11% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 91.89% | 83.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.67% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.41% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.28% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.63% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.77% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.98% | 95.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.55% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.85% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.80% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.76% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.33% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.52% | 99.15% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.56% | 96.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.95% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.49% | 91.07% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.15% | 94.42% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.94% | 97.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.56% | 92.62% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.38% | 97.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.11% | 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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| PubChem | 338147 |
| LOTUS | LTS0043003 |
| wikiData | Q104667359 |