3-[6-[[3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid
| Internal ID | df5b9faf-47f7-44cc-abf2-b150a3de77fd |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 3-[6-[[3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic 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(=C3OC4=CC(=CC(=C4O)O)C(=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(=C3OC4=CC(=CC(=C4O)O)C(=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)10-5-12(30)18(34)21(37)23(10)43-15-4-9(25(39)40)3-11(29)17(15)33/h1-5,16,19-20,22,27-38H,6-7H2,(H,39,40)/t16-,19-,20+,22-,27+/m1/s1 |
| InChI Key | XNGJTVXWNURNOS-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 |
| 68735-76-2 |
| 4-[[[2-(5-Carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoyl]oxy]methyl]-2,6-dihydroxyphenyl beta-D-glucopyranoside |
![2D Structure of 3-[6-[[3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ea13b3a0-8604-11ee-9466-e92fab42feed.jpg "2D Structure of 3-[6-[[3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid")
| 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 | 96.88% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 96.60% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.48% | 99.17% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 95.88% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.04% | 94.73% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 89.92% | 94.42% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.12% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.29% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.31% | 97.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.23% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.57% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.42% | 99.15% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.35% | 95.89% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 82.00% | 95.71% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.81% | 87.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.69% | 95.89% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.36% | 85.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.12% | 96.95% |
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 |
| Castanopsis sieboldii |
| PubChem | 102158505 |
| LOTUS | LTS0033196 |
| wikiData | Q105331631 |