Methyl 4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxybenzoate
| Internal ID | 3c8c7ce4-e70d-4258-8060-bf76bdf8bbee |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | methyl 4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxybenzoate |
| SMILES (Canonical) | COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)OC3C(C(CO3)(CO)O)O)OC)C(=O)OC |
| SMILES (Isomeric) | COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)OC3C(C(CO3)(CO)O)O)OC)C(=O)OC |
| InChI | InChI=1S/C21H30O14/c1-29-10-4-9(18(27)31-3)5-11(30-2)15(10)34-19-16(14(25)13(24)12(6-22)33-19)35-20-17(26)21(28,7-23)8-32-20/h4-5,12-14,16-17,19-20,22-26,28H,6-8H2,1-3H3 |
| InChI Key | VJJIKWUIJVQWMQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O14 |
| Molecular Weight | 506.50 g/mol |
| Exact Mass | 506.16355563 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | -1.70 |
| There are no found synonyms. |
![2D Structure of Methyl 4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/89cbc860-83a7-11ee-afed-d75987104eb4.jpg "2D Structure of Methyl 4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxybenzoate")
| 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 | 98.11% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.27% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.62% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.57% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.61% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.15% | 94.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.70% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.89% | 91.07% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.98% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.81% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.65% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.14% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.66% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.24% | 97.14% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.55% | 95.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.11% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.75% | 86.92% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.02% | 96.90% |
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.
| Albizia julibrissin |
| PubChem | 163012132 |
| LOTUS | LTS0025520 |
| wikiData | Q105287286 |