(1R,2R,20S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-46-carboxylic acid
| Internal ID | b9f8d08e-6e7d-4b13-bd9a-4b7c2acd315e |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (1R,2R,20S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-46-carboxylic acid |
| SMILES (Canonical) | C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)C(=O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O |
| SMILES (Isomeric) | C1[C@H]2[C@H]([C@H]3[C@@H]4[C@H](C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)C(=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/C42H26O27/c43-8-1-5-12(25(49)22(8)46)13-6(2-9(44)23(47)26(13)50)40(62)67-34-11(4-65-38(5)60)66-39(61)7-3-10(45)24(48)27(51)14(7)15-19-16(29(53)32(56)28(15)52)17-20-18(31(55)33(57)30(17)54)21(37(58)59)35(68-41(20)63)36(34)69-42(19)64/h1-3,11,21,34-36,43-57H,4H2,(H,58,59)/t11-,21-,34+,35-,36-/m0/s1 |
| InChI Key | ZTOKIAYQNMCRRX-LITXNWCZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H26O27 |
| Molecular Weight | 962.60 g/mol |
| Exact Mass | 962.06614555 g/mol |
| Topological Polar Surface Area (TPSA) | 472.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of (1R,2R,20S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-46-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2cf05a80-857d-11ee-b88d-cdfb45b1b801.jpg "2D Structure of (1R,2R,20S,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-46-carboxylic 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 | 99.00% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.27% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.92% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.55% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.93% | 99.15% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 89.30% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.45% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.41% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.64% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.79% | 91.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.55% | 96.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.92% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.60% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.74% | 85.14% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.65% | 85.11% |
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.
| Quercus robur |
| PubChem | 163029476 |
| LOTUS | LTS0058171 |
| wikiData | Q105383073 |