Davidiin
| Internal ID | 9170a0d9-ef50-4b92-bff8-3546859ddca4 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(1S,19R,20R,21S,22R)-6,7,8,11,12,13-hexahydroxy-3,16-dioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,23-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-20-yl] 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4C(=O)O1)O)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O |
| SMILES (Isomeric) | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4C(=O)O1)O)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O |
| InChI | InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)64-33-23-9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(8-22(49)30(54)32(25)56)40(61)67-41(63-23)35(66-38(59)12-5-19(46)28(52)20(47)6-12)34(33)65-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41+/m1/s1 |
| InChI Key | WTXYHBLZUNEOJB-UUUCSUBKSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C41H30O26 |
| Molecular Weight | 938.70 g/mol |
| Exact Mass | 938.10253106 g/mol |
| Topological Polar Surface Area (TPSA) | 444.00 Ų |
| XlogP | 2.40 |
| SCHEMBL1233874 |
| [(1S,19R,20R,21S,22R)-6,7,8,11,12,13-hexahydroxy-3,16-dioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,23-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-20-yl] 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 | 98.34% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.90% | 91.49% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 90.95% | 83.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.16% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.77% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.09% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.50% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.03% | 94.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 87.00% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.84% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.77% | 90.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 85.05% | 95.64% |
| CHEMBL3194 | P02766 | Transthyretin | 85.04% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.38% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.23% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.73% | 96.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.42% | 99.15% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.01% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.94% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.68% | 97.09% |
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.
| Acer tataricum subsp. ginnala |
| Antidesma montanum var. montanum |
| PubChem | 14682455 |
| LOTUS | LTS0068990 |
| wikiData | Q105312856 |