4-Hydroxy-3,3,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one
| Internal ID | c5922e20-9112-496d-ba13-01b6f01165ac |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | 4-hydroxy-3,3,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one |
| SMILES (Canonical) | CC1CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)O)(C)C |
| SMILES (Isomeric) | CC1CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)O)(C)C |
| InChI | InChI=1S/C24H40O12/c1-11-7-13(25)8-23(3,4)24(11,32)6-5-12(2)35-22-20(31)18(29)17(28)15(36-22)10-34-21-19(30)16(27)14(26)9-33-21/h5-6,11-12,14-22,26-32H,7-10H2,1-4H3 |
| InChI Key | IXQBRUSHWUDFSM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H40O12 |
| Molecular Weight | 520.60 g/mol |
| Exact Mass | 520.25197671 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | -2.80 |
| There are no found synonyms. |
![2D Structure of 4-Hydroxy-3,3,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/2e549690-855a-11ee-8293-17b20d99dcea.jpg "2D Structure of 4-Hydroxy-3,3,5-trimethyl-4-[3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohexan-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.14% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.65% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.34% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.45% | 95.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.46% | 94.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.88% | 91.49% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.14% | 85.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.06% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.71% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.15% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.72% | 85.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.73% | 96.47% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.74% | 90.08% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 83.88% | 97.78% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.46% | 89.34% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.04% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.43% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.02% | 100.00% |
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.
| Alangium platanifolium |
| PubChem | 85285374 |
| LOTUS | LTS0202437 |
| wikiData | Q105122395 |