[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methyl 3,5-dimethoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoate
| Internal ID | aa666c3e-407f-4275-bf87-40505db83ab6 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methyl 3,5-dimethoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=C(C=C(C=C2OC)C(=O)OCC3C(C(C(C(O3)OC4=CC(=C(C=C4)O)OC)O)O)O)OC)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2OC)C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4=CC(=C(C=C4)O)OC)O)O)O)OC)O)O)O |
| InChI | InChI=1S/C28H36O16/c1-11-19(30)21(32)23(34)27(41-11)44-25-16(38-3)7-12(8-17(25)39-4)26(36)40-10-18-20(31)22(33)24(35)28(43-18)42-13-5-6-14(29)15(9-13)37-2/h5-9,11,18-24,27-35H,10H2,1-4H3/t11-,18+,19-,20+,21+,22-,23+,24+,27-,28+/m0/s1 |
| InChI Key | PQKVHPGJRPRJKO-PZVZQKBUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36O16 |
| Molecular Weight | 628.60 g/mol |
| Exact Mass | 628.20033506 g/mol |
| Topological Polar Surface Area (TPSA) | 233.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methyl 3,5-dimethoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/f3331620-874c-11ee-a7e5-f37567ad52c9.jpg "2D Structure of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-3-methoxyphenoxy)oxan-2-yl]methyl 3,5-dimethoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzoate")
| 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 | 98.62% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.09% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.19% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.46% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.73% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.18% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.42% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.97% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.92% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.73% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.27% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.48% | 99.15% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.23% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.50% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.92% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.02% | 95.89% |
| CHEMBL3194 | P02766 | Transthyretin | 80.37% | 90.71% |
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.
| Kalopanax septemlobus |
| PubChem | 101600990 |
| LOTUS | LTS0079944 |
| wikiData | Q105213266 |