[6-[2-[2-(3,4-Dihydroxyphenyl)ethoxy]-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate
| Internal ID | f7685d6c-43c9-424c-b0ef-53db406a6da9 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [6-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)OC)O)OC |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)OC)O)OC |
| InChI | InChI=1S/C38H44O19/c1-17-33(56-36(49)20-14-25(50-2)29(45)26(15-20)51-3)30(46)31(47)38(53-17)57-35-32(48)37(52-11-10-19-5-8-22(41)24(43)13-19)54-27(16-39)34(35)55-28(44)9-6-18-4-7-21(40)23(42)12-18/h4-9,12-15,17,27,30-35,37-43,45-48H,10-11,16H2,1-3H3 |
| InChI Key | JYGIDILRMNIZGH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H44O19 |
| Molecular Weight | 804.70 g/mol |
| Exact Mass | 804.24767917 g/mol |
| Topological Polar Surface Area (TPSA) | 290.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of [6-[2-[2-(3,4-Dihydroxyphenyl)ethoxy]-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxy-3,5-dimethoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/f50bf260-833b-11ee-a2eb-1f6e3917a664.jpg "2D Structure of [6-[2-[2-(3,4-Dihydroxyphenyl)ethoxy]-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxy-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 | 99.65% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.56% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 97.21% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.63% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.25% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.91% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.37% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.46% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.44% | 98.95% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 91.29% | 80.78% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.06% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.39% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.46% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.66% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.39% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.50% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.17% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.79% | 97.36% |
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.
| Acanthus montanus |
| PubChem | 163063805 |
| LOTUS | LTS0219243 |
| wikiData | Q105136990 |