6,7,8,15,16,17,21,29,35,36,37,40,41,42-Tetradecahydroxy-2,12,19,25,28,31,46-heptaoxanonacyclo[25.20.0.04,9.010,23.011,20.013,18.030,47.033,38.039,44]heptatetraconta-4,6,8,10,13(18),14,16,20,22,33,35,37,39,41,43-pentadecaene-3,24,32,45-tetrone
| Internal ID | 1b75bba3-5fa1-4921-bd22-651b87867493 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 6,7,8,15,16,17,21,29,35,36,37,40,41,42-tetradecahydroxy-2,12,19,25,28,31,46-heptaoxanonacyclo[25.20.0.04,9.010,23.011,20.013,18.030,47.033,38.039,44]heptatetraconta-4,6,8,10,13(18),14,16,20,22,33,35,37,39,41,43-pentadecaene-3,24,32,45-tetrone |
| SMILES (Canonical) | C1C2C(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(=C6C7=C8C(=C(C=C7C(=O)O1)O)OC9=C(O8)C=C(C(=C9O)O)O)O)O)O |
| SMILES (Isomeric) | C1C2C(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(=C6C7=C8C(=C(C=C7C(=O)O1)O)OC9=C(O8)C=C(C(=C9O)O)O)O)O)O |
| InChI | InChI=1S/C40H26O25/c41-11-1-7-18(26(50)22(11)46)19-8(2-12(42)23(47)27(19)51)39(57)65-35-34(64-38(7)56)32-17(61-40(35)58)6-59-36(54)10-4-15(45)30-33(60-16-5-14(44)25(49)29(53)31(16)62-30)21(10)20-9(37(55)63-32)3-13(43)24(48)28(20)52/h1-5,17,32,34-35,40-53,58H,6H2 |
| InChI Key | KTDJGCWDXFLJQJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H26O25 |
| Molecular Weight | 906.60 g/mol |
| Exact Mass | 906.07631631 g/mol |
| Topological Polar Surface Area (TPSA) | 416.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of 6,7,8,15,16,17,21,29,35,36,37,40,41,42-Tetradecahydroxy-2,12,19,25,28,31,46-heptaoxanonacyclo[25.20.0.04,9.010,23.011,20.013,18.030,47.033,38.039,44]heptatetraconta-4,6,8,10,13(18),14,16,20,22,33,35,37,39,41,43-pentadecaene-3,24,32,45-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/529f34d0-856f-11ee-aac2-ef8e2e237ce1.jpg "2D Structure of 6,7,8,15,16,17,21,29,35,36,37,40,41,42-Tetradecahydroxy-2,12,19,25,28,31,46-heptaoxanonacyclo[25.20.0.04,9.010,23.011,20.013,18.030,47.033,38.039,44]heptatetraconta-4,6,8,10,13(18),14,16,20,22,33,35,37,39,41,43-pentadecaene-3,24,32,45-tetrone")
| 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 | 98.69% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.34% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.97% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.34% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.37% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.56% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.54% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.63% | 99.15% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.42% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.42% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.65% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.75% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.51% | 90.71% |
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.
| Juglans regia |
| PubChem | 162972609 |
| LOTUS | LTS0132844 |
| wikiData | Q105145714 |