2,6-Dihydroxy-3-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]benzoic acid
| Internal ID | 9bdc6aa7-49ae-464b-9b20-8e9213e96e69 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 2,6-dihydroxy-3-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]benzoic acid |
| SMILES (Canonical) | C1=CC=C(C(=C1)CC2=C(C(=C(C=C2)O)C(=O)O)O)OC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | C1=CC=C(C(=C1)CC2=C(C(=C(C=C2)O)C(=O)O)O)OC3C(C(C(C(O3)CO)O)O)O |
| InChI | InChI=1S/C20H22O10/c21-8-13-16(24)17(25)18(26)20(30-13)29-12-4-2-1-3-9(12)7-10-5-6-11(22)14(15(10)23)19(27)28/h1-6,13,16-18,20-26H,7-8H2,(H,27,28) |
| InChI Key | XTBLKPCJJLCRRP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O10 |
| Molecular Weight | 422.40 g/mol |
| Exact Mass | 422.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of 2,6-Dihydroxy-3-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]benzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/26-dihydroxy-3-2-345-trihydroxy-6-hydroxymethyloxan-2-yloxyphenylmethylbenzoic-acid.jpg "2D Structure of 2,6-Dihydroxy-3-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]benzoic 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 | 99.30% | 91.11% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 92.32% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.91% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.75% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.28% | 99.15% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.74% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.15% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.92% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.70% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.71% | 96.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.70% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.69% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 83.22% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.03% | 94.73% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.97% | 94.23% |
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.
| Alangium platanifolium |
| PubChem | 14412535 |
| LOTUS | LTS0196930 |
| wikiData | Q105341436 |