[(2S,3R,4R,5R,6S)-2-[(7,13-dihydroxy-14-methoxy-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]-4,5-dihydroxy-6-methyloxan-3-yl] acetate
| Internal ID | 54f91af1-a0d0-4e33-8ab8-8e861e1c9880 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(2S,3R,4R,5R,6S)-2-[(7,13-dihydroxy-14-methoxy-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]-4,5-dihydroxy-6-methyloxan-3-yl] acetate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5OC)O)C(=O)O3)O)OC(=O)C)O)O |
| 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(=C5OC)O)C(=O)O3)O)OC(=O)C)O)O |
| InChI | InChI=1S/C23H20O13/c1-6-14(26)16(28)20(33-7(2)24)23(32-6)34-11-5-9-12-13-8(21(29)35-18(12)15(11)27)4-10(25)17(31-3)19(13)36-22(9)30/h4-6,14,16,20,23,25-28H,1-3H3/t6-,14-,16+,20+,23-/m0/s1 |
| InChI Key | HGKXWVIFXNLJBP-YAWJASLASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H20O13 |
| Molecular Weight | 504.40 g/mol |
| Exact Mass | 504.09039069 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4R,5R,6S)-2-[(7,13-dihydroxy-14-methoxy-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]-4,5-dihydroxy-6-methyloxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6aaa7400-85d8-11ee-bc07-17f29b389604.jpg "2D Structure of [(2S,3R,4R,5R,6S)-2-[(7,13-dihydroxy-14-methoxy-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]-4,5-dihydroxy-6-methyloxan-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 | 99.70% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.25% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.89% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.79% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.60% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.21% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.90% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.47% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.26% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.85% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.36% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.90% | 92.94% |
| CHEMBL3194 | P02766 | Transthyretin | 83.58% | 90.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.59% | 94.42% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.45% | 96.77% |
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.
| Caryocar villosum |
| PubChem | 11706078 |
| LOTUS | LTS0040970 |
| wikiData | Q105027828 |