4-O-butyl 1-O-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-hydroxy-2-(2-methylpropyl)butanedioate
| Internal ID | c878b326-522d-434c-beaa-1c49390593eb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 4-O-butyl 1-O-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-hydroxy-2-(2-methylpropyl)butanedioate |
| SMILES (Canonical) | CCCCOC(=O)CC(CC(C)C)(C(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)O |
| SMILES (Isomeric) | CCCCOC(=O)CC(CC(C)C)(C(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)O |
| InChI | InChI=1S/C25H38O11/c1-4-5-10-33-19(27)12-25(32,11-15(2)3)24(31)34-14-16-6-8-17(9-7-16)35-23-22(30)21(29)20(28)18(13-26)36-23/h6-9,15,18,20-23,26,28-30,32H,4-5,10-14H2,1-3H3 |
| InChI Key | KVVOPGJYRWRIQF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H38O11 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.24141202 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of 4-O-butyl 1-O-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-hydroxy-2-(2-methylpropyl)butanedioate](https://plantaedb.com/storage/docs/compounds/2023/11/5dbd5780-8593-11ee-acf1-97648de5042a.jpg "2D Structure of 4-O-butyl 1-O-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-hydroxy-2-(2-methylpropyl)butanedioate")
| 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 | 98.45% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.02% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.86% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.57% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.88% | 97.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.88% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.80% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.88% | 93.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.78% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.77% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.35% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.10% | 95.93% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 89.09% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.11% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.48% | 97.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.85% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.88% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.61% | 95.89% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 83.44% | 94.97% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.25% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.22% | 94.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.21% | 94.62% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.40% | 92.62% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.40% | 93.04% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.03% | 93.65% |
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.
| Osmanthus armatus |
| PubChem | 163007572 |
| LOTUS | LTS0221119 |
| wikiData | Q105146753 |