2-Hydroxy-5-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid
| Internal ID | da424b1f-3806-4e13-a4a0-8e83b5aa3367 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 2-hydroxy-5-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid |
| SMILES (Canonical) | CC(C)CC(C(C(=O)O)O)(C(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | CC(C)CC(C(C(=O)O)O)(C(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)OC3C(C(C(C(O3)CO)O)O)O |
| InChI | InChI=1S/C27H40O17/c1-11(2)7-27(22(36)23(37)38,44-25-21(35)19(33)17(31)15(9-29)43-25)26(39)40-10-12-3-5-13(6-4-12)41-24-20(34)18(32)16(30)14(8-28)42-24/h3-6,11,14-22,24-25,28-36H,7-10H2,1-2H3,(H,37,38) |
| InChI Key | WBSSVHBTDKPYQF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O17 |
| Molecular Weight | 636.60 g/mol |
| Exact Mass | 636.22654980 g/mol |
| Topological Polar Surface Area (TPSA) | 283.00 Ų |
| XlogP | -2.30 |
| There are no found synonyms. |
![2D Structure of 2-Hydroxy-5-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c47ce390-8558-11ee-a475-7336dbb99a78.jpg "2D Structure of 2-Hydroxy-5-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.50% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.07% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 95.61% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.53% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.40% | 91.11% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.40% | 85.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.90% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.16% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.04% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.53% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.42% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.98% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.53% | 97.09% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 82.64% | 94.97% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.21% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.03% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.98% | 94.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.90% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.51% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.09% | 90.00% |
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.
| Dactylorhiza hatagirea |
| PubChem | 85165167 |
| LOTUS | LTS0073705 |
| wikiData | Q105301020 |