3,3'-di-O-Methylellagic acid 4-(5''-acetyl)-alpha-L-arabinofuranoside
| Internal ID | 59896a47-dad5-4cb8-a1f8-346add2214a9 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(2S,3R,4R,5S)-3,4-dihydroxy-5-[(13-hydroxy-7,14-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]oxolan-2-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5OC)O)C(=O)O3)OC)O)O |
| SMILES (Isomeric) | CC(=O)OC[C@H]1[C@@H]([C@H]([C@@H](O1)OC2=C(C3=C4C(=C2)C(=O)OC5=C4C(=CC(=C5OC)O)C(=O)O3)OC)O)O |
| InChI | InChI=1S/C23H20O13/c1-7(24)32-6-12-15(26)16(27)23(34-12)33-11-5-9-14-13-8(21(28)36-20(14)18(11)31-3)4-10(25)17(30-2)19(13)35-22(9)29/h4-5,12,15-16,23,25-27H,6H2,1-3H3/t12-,15-,16+,23+/m0/s1 |
| InChI Key | UFGVLQGZCBHNDK-XGIRSQJWSA-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) | 177.00 Ų |
| XlogP | 0.60 |
| AKOS040734989 |
| 3,8-Di-O-methylellagic acid 2-O-(5'-O-acetyl)arabinofuranoside |
| [1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2-[(5-O-acetyl-alpha-L-arabinofuranosyl)oxy]-7-hydroxy-3,8-dimethoxy- |
| 7-hydroxy-3,8-dimethoxy-5,10-dioxo-5,10-dihydrochromeno[5,4,3-cde]chromen-2-yl 5-O-acetyl-alpha-arabinofuranoside |
| Acetic acid 3,4-dihydroxy-5-(7-hydroxy-3,8-dimethoxy-5,10-dioxo-5,10-dihydro-chromeno[5,4,3-cde]chromen-2-yloxy)-tetrahydro-furan-2-ylmethyl ester |
| InChI=1/C23H20O13/c1-7(24)32-6-12-15(26)16(27)23(34-12)33-11-5-9-14-13-8(21(28)36-20(14)18(11)31-3)4-10(25)17(30-2)19(13)35-22(9)29/h4-5,12,15-16,23,25-27H,6H2,1-3H3/t12-,15-,16+,23+/m0/s |
| 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 | 99.58% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.69% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.69% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.32% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.77% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.40% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.26% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.41% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.32% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.27% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.04% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.86% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.10% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.79% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.05% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.17% | 91.49% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.10% | 94.80% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.02% | 89.34% |
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.
| Cornus capitata |
| PubChem | 5324376 |
| LOTUS | LTS0199966 |
| wikiData | Q105271845 |