(4R)-4-[(3R)-3-[(6-O-D-Apio-I(2)-D-furanosyl-I(2)-D-glucopyranosyl)oxy]butyl]-3,5,5-trimethyl-2-cyclohexen-1-one
| Internal ID | 31b59a2c-797f-452f-b144-b97be1f29192 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | (4R)-4-[(3R)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H40O11/c1-12-7-14(26)8-23(3,4)15(12)6-5-13(2)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h7,13,15-22,25,27-31H,5-6,8-11H2,1-4H3/t13-,15+,16-,17-,18+,19-,20+,21-,22-,24-/m1/s1 |
| InChI Key | TUDVISHNHBQYQJ-SSCAZLPASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H40O11 |
| Molecular Weight | 504.60 g/mol |
| Exact Mass | 504.25706209 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | -1.50 |
| (4R)-4-[(3R)-3-[(6-O-D-Apio-beta-D-furanosyl-beta-D-glucopyranosyl)oxy]butyl]-3,5,5-trimethyl-2-cyclohexen-1-one |
| 177261-68-6 |
![2D Structure of (4R)-4-[(3R)-3-[(6-O-D-Apio-I(2)-D-furanosyl-I(2)-D-glucopyranosyl)oxy]butyl]-3,5,5-trimethyl-2-cyclohexen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/6a6be540-83a3-11ee-b99b-87648c16ff81.jpg "2D Structure of (4R)-4-[(3R)-3-[(6-O-D-Apio-I(2)-D-furanosyl-I(2)-D-glucopyranosyl)oxy]butyl]-3,5,5-trimethyl-2-cyclohexen-1-one")
| 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 | 98.59% | 91.11% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 96.08% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.25% | 98.95% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 93.57% | 83.57% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.48% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.71% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.45% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.27% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.61% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.47% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.89% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.81% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.77% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.85% | 94.73% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.40% | 93.18% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.14% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.58% | 94.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.16% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.67% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.59% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.42% | 96.90% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.37% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.95% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.56% | 86.92% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 80.26% | 92.32% |
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.
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| There are no matching plants. |
| PubChem | 101767271 |
| LOTUS | LTS0120725 |
| wikiData | Q105264687 |