[(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-methyl-6-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-3-yl] acetate
| Internal ID | 7bf427a3-32de-4a23-b09e-c519a94d3da1 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-methyl-6-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-3-yl] acetate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)O)O)O)OC(=O)C |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)O)O)O)OC(=O)C |
| InChI | InChI=1S/C22H18O13/c1-5-17(32-6(2)23)15(27)16(28)22(31-5)33-10-4-8-12-11-7(20(29)35-19(12)14(10)26)3-9(24)13(25)18(11)34-21(8)30/h3-5,15-17,22,24-28H,1-2H3/t5-,15-,16+,17-,22-/m0/s1 |
| InChI Key | VOPUKLDLFBJYLS-SNJKDYRCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H18O13 |
| Molecular Weight | 490.40 g/mol |
| Exact Mass | 490.07474062 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | 0.40 |
| BDBM50478559 |
![2D Structure of [(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-methyl-6-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/43340c80-8670-11ee-94e6-db3e7b92f194.jpg "2D Structure of [(2S,3R,4S,5R,6S)-4,5-dihydroxy-2-methyl-6-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-3-yl] acetate")
| 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 | 99.71% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.11% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.56% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.66% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.76% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.53% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.87% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.86% | 97.36% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.21% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.26% | 99.23% |
| CHEMBL3194 | P02766 | Transthyretin | 85.15% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.30% | 99.17% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.52% | 94.42% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.47% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.39% | 89.34% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 81.44% | 97.31% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.32% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.68% | 95.89% |
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.
| Siphoneugena densiflora |
| PubChem | 10951064 |
| LOTUS | LTS0184497 |
| wikiData | Q105290341 |