beta-D-Glucopyranoside, 4-[[[3-(6-carboxy-2,3,4-trihydroxyphenoxy)-4,5-dihydroxybenzoyl]oxy]methyl]-2,6-dihydroxyphenyl
| Internal ID | 046eec57-24c8-4521-99c3-8c672bf107a1 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 2-[5-[[3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid |
| SMILES (Canonical) | C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)CO)O)O)O)O)COC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C=C4C(=O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)COC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C=C4C(=O)O)O)O)O)O)O |
| InChI | InChI=1S/C27H26O18/c28-6-16-19(35)20(36)22(38)27(44-16)45-24-13(31)1-8(2-14(24)32)7-42-26(41)9-3-11(29)17(33)15(4-9)43-23-10(25(39)40)5-12(30)18(34)21(23)37/h1-5,16,19-20,22,27-38H,6-7H2,(H,39,40)/t16-,19-,20+,22-,27+/m1/s1 |
| InChI Key | FQQGWAGNNCHGAN-OPVSPXBJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H26O18 |
| Molecular Weight | 638.50 g/mol |
| Exact Mass | 638.11191398 g/mol |
| Topological Polar Surface Area (TPSA) | 314.00 Ų |
| XlogP | -0.30 |
| 115356-00-8 |
| beta-D-Glucopyranoside, 4-[[[3-(6-carboxy-2,3,4-trihydroxyphenoxy)-4,5-dihydroxybenzoyl]oxy]methyl]-2,6-dihydroxyphenyl |
![2D Structure of beta-D-Glucopyranoside, 4-[[[3-(6-carboxy-2,3,4-trihydroxyphenoxy)-4,5-dihydroxybenzoyl]oxy]methyl]-2,6-dihydroxyphenyl](https://plantaedb.com/storage/docs/compounds/2023/11/1a3df6a0-8614-11ee-9619-b9b3ecfadc19.jpg "2D Structure of beta-D-Glucopyranoside, 4-[[[3-(6-carboxy-2,3,4-trihydroxyphenoxy)-4,5-dihydroxybenzoyl]oxy]methyl]-2,6-dihydroxyphenyl")
| 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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.25% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.61% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 95.50% | 90.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 92.73% | 94.42% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.37% | 94.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.12% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.41% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.39% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.06% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.38% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.18% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.48% | 97.21% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 85.13% | 95.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.44% | 96.95% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.26% | 83.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.72% | 95.78% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.43% | 93.04% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.16% | 83.57% |
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.
| Castanea mollissima |
| PubChem | 162848150 |
| LOTUS | LTS0261675 |
| wikiData | Q104999785 |