[(2R,3R,4S,5R,6S)-4-acetyloxy-3,5-dihydroxy-6-[(14-hydroxy-7,13-dimethoxy-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-2-yl]methyl acetate
| Internal ID | 5126458f-422a-4e50-a8d9-68e840cd0c27 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(2R,3R,4S,5R,6S)-4-acetyloxy-3,5-dihydroxy-6-[(14-hydroxy-7,13-dimethoxy-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-2-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(C(O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)OC)C(=O)O3)OC)O)OC(=O)C)O |
| SMILES (Isomeric) | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5O)OC)C(=O)O3)OC)O)OC(=O)C)O |
| InChI | InChI=1S/C26H24O15/c1-8(27)36-7-14-18(30)23(37-9(2)28)19(31)26(39-14)38-13-6-11-16-15-10(25(33)41-22(16)20(13)35-4)5-12(34-3)17(29)21(15)40-24(11)32/h5-6,14,18-19,23,26,29-31H,7H2,1-4H3/t14-,18-,19-,23+,26-/m1/s1 |
| InChI Key | SAPUSSPVZZIVQM-MXVPEQCNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H24O15 |
| Molecular Weight | 576.50 g/mol |
| Exact Mass | 576.11152005 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5R,6S)-4-acetyloxy-3,5-dihydroxy-6-[(14-hydroxy-7,13-dimethoxy-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-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/b200f290-85ab-11ee-aa98-ddf2469d656d.jpg "2D Structure of [(2R,3R,4S,5R,6S)-4-acetyloxy-3,5-dihydroxy-6-[(14-hydroxy-7,13-dimethoxy-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-2-yl]methyl 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 | 99.66% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.62% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.15% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.97% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.50% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.13% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.64% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.04% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.77% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.36% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.16% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.74% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.62% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.71% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.69% | 92.50% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.61% | 94.42% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.25% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.00% | 91.49% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.55% | 86.92% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.16% | 99.23% |
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 | 162820251 |
| LOTUS | LTS0179777 |
| wikiData | Q105249041 |