(1R,2R,20S,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)-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-4,17,22,40,44-pentone
| Internal ID | 3c33b854-962c-48d8-a448-0c32ff864c30 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (1R,2R,20S,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)-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-4,17,22,40,44-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C55H30O33/c56-10-1-6-15(33(64)29(10)60)16-7(2-11(57)30(61)34(16)65)51(77)84-44-14(5-82-49(6)75)83-50(76)8-3-12(58)31(62)35(66)17(8)19-26-20(37(68)41(72)36(19)67)21-27-22(39(70)42(73)38(21)69)25(47(87-53(27)79)48(44)88-54(26)80)23-28-24-18-9(52(78)85-46(24)43(74)40(23)71)4-13(59)32(63)45(18)86-55(28)81/h1-4,14,25,44,47-48,56-74H,5H2/t14-,25+,44+,47-,48-/m0/s1 |
| InChI Key | MLTBCPQCBQEVMT-ASIPZRLKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C55H30O33 |
| Molecular Weight | 1218.80 g/mol |
| Exact Mass | 1218.0669334 g/mol |
| Topological Polar Surface Area (TPSA) | 568.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of (1R,2R,20S,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)-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-4,17,22,40,44-pentone](https://plantaedb.com/storage/docs/compounds/2023/11/9793c7b0-8523-11ee-a110-dfbffadaf5ee.jpg "2D Structure of (1R,2R,20S,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-46-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)-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-4,17,22,40,44-pentone")
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.53% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.49% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.27% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.58% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.24% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.54% | 99.23% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 90.72% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.18% | 89.34% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.95% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.64% | 98.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.21% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.85% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.43% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.58% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.48% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.96% | 86.33% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 80.60% | 97.31% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.07% | 92.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.05% | 93.04% |
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.
| Castanea crenata |
| PubChem | 163185565 |
| LOTUS | LTS0078784 |
| wikiData | Q105167075 |