4-[3-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
| Internal ID | a1c0f0b7-5ad1-42ba-858c-215d0e387ae6 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | 4-[3-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one |
| SMILES (Canonical) | CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)O)(C)C |
| SMILES (Isomeric) | CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)O)(C)C |
| InChI | InChI=1S/C24H38O12/c1-12-7-14(26)8-22(3,4)24(12,32)6-5-13(2)35-20-18(29)17(28)16(27)15(36-20)9-33-21-19(30)23(31,10-25)11-34-21/h5-7,13,15-21,25,27-32H,8-11H2,1-4H3 |
| InChI Key | WGPMCTNBJPAHNW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H38O12 |
| Molecular Weight | 518.60 g/mol |
| Exact Mass | 518.23632664 g/mol |
| Topological Polar Surface Area (TPSA) | 196.00 Ų |
| XlogP | -2.80 |
| There are no found synonyms. |
![2D Structure of 4-[3-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/b36fe300-8585-11ee-ae2d-6d2f8fcecb19.jpg "2D Structure of 4-[3-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.63% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.50% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.17% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.44% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.88% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.64% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.62% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.49% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.31% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.15% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.43% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.29% | 96.47% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.08% | 96.77% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.18% | 97.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.85% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.72% | 96.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.75% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.24% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.83% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.01% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.88% | 95.89% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.30% | 92.32% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.27% | 98.75% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.16% | 95.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.08% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.66% | 91.49% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.49% | 91.07% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.15% | 97.21% |
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.
| Albizia julibrissin |
| Cydonia oblonga |
| Vitis vinifera |
| PubChem | 85447144 |
| LOTUS | LTS0228615 |
| wikiData | Q105304785 |