1-[3-[3-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol
| Internal ID | 12c5bb17-ac42-4ee3-9fa0-bd9d6126e460 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | 1-[3-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol |
| SMILES (Canonical) | CC(C=CC1(C(CC(CC1(C)O)O)(C)C)O)OC2C(C(C(C(O2)CO)O)O)OC3C(C(CO3)(CO)O)O |
| SMILES (Isomeric) | CC(C=CC1(C(CC(CC1(C)O)O)(C)C)O)OC2C(C(C(C(O2)CO)O)O)OC3C(C(CO3)(CO)O)O |
| InChI | InChI=1S/C24H42O13/c1-12(5-6-24(33)21(2,3)7-13(27)8-22(24,4)31)35-19-17(16(29)15(28)14(9-25)36-19)37-20-18(30)23(32,10-26)11-34-20/h5-6,12-20,25-33H,7-11H2,1-4H3 |
| InChI Key | UMFFAJRUJZBSLP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H42O13 |
| Molecular Weight | 538.60 g/mol |
| Exact Mass | 538.26254139 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | -2.80 |
| There are no found synonyms. |
![2D Structure of 1-[3-[3-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol](https://plantaedb.com/storage/docs/compounds/2023/11/4f8f1340-86cf-11ee-bd8f-7da3ee9e5fa6.jpg "2D Structure of 1-[3-[3-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol")
| 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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 99.37% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.97% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.39% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.81% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.60% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.47% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.00% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.74% | 95.89% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 84.39% | 92.32% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.11% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.57% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.22% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.92% | 90.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.82% | 86.92% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.78% | 94.75% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.90% | 92.86% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.57% | 97.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.01% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.48% | 98.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.05% | 97.25% |
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.
| There are no matching plants. |
| PubChem | 162886294 |
| LOTUS | LTS0072253 |
| wikiData | Q104198370 |