2-Hydroxy-4-methyl-2-[2-oxo-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]pentanoic acid
| Internal ID | 89da3687-4fc1-4fa9-8fe9-5636928f6762 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 2-hydroxy-4-methyl-2-[2-oxo-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]pentanoic acid |
| SMILES (Canonical) | CC(C)CC(CC(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)(C(=O)O)O |
| SMILES (Isomeric) | CC(C)CC(CC(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)(C(=O)O)O |
| InChI | InChI=1S/C21H30O11/c1-11(2)7-21(29,20(27)28)8-15(23)30-10-12-3-5-13(6-4-12)31-19-18(26)17(25)16(24)14(9-22)32-19/h3-6,11,14,16-19,22,24-26,29H,7-10H2,1-2H3,(H,27,28) |
| InChI Key | RNOMXPGTSFLPDO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O11 |
| Molecular Weight | 458.50 g/mol |
| Exact Mass | 458.17881177 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of 2-Hydroxy-4-methyl-2-[2-oxo-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/0fa5ebd0-87d7-11ee-afbb-dbe25cf67800.jpg "2D Structure of 2-Hydroxy-4-methyl-2-[2-oxo-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]pentanoic 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 | 97.98% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.00% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.62% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.40% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.14% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.64% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.01% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.81% | 97.09% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.44% | 94.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.94% | 85.31% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.29% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.18% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.01% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.43% | 95.56% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.24% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.76% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.75% | 96.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.55% | 96.61% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.30% | 94.62% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 82.25% | 94.97% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.60% | 94.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.45% | 95.50% |
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.
| Bletilla striata |
| Gymnadenia conopsea |
| PubChem | 73031675 |
| LOTUS | LTS0012841 |
| wikiData | Q105241644 |