4-[4-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-one
| Internal ID | 72927430-dda4-4518-a992-97475197d623 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | 4-[4-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-one |
| SMILES (Canonical) | CC1=C(C(CC(C1)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)(C)C)CCC(=O)C |
| SMILES (Isomeric) | CC1=C(C(CC(C1)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)(C)C)CCC(=O)C |
| InChI | InChI=1S/C24H40O11/c1-12-7-14(8-23(3,4)15(12)6-5-13(2)26)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h14,16-22,25,27-31H,5-11H2,1-4H3 |
| InChI Key | OVWDRYCZWVUZQT-UHFFFAOYSA-N |
| Popularity | 0 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 | -2.00 |
| There are no found synonyms. |
![2D Structure of 4-[4-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/00485380-833c-11ee-becd-45dedd36d72d.jpg "2D Structure of 4-[4-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,6,6-trimethylcyclohexen-1-yl]butan-2-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 | 98.65% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.46% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.47% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.48% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.21% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.35% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.32% | 95.93% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.13% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.57% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.71% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.05% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.81% | 86.92% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.80% | 92.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.50% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.27% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.97% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.71% | 92.94% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.36% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.20% | 96.00% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.20% | 92.98% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.76% | 94.73% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.46% | 98.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.19% | 96.90% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.87% | 100.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.45% | 97.36% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 81.21% | 94.45% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.63% | 97.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.17% | 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.
| Clibadium eggersii |
| Sargentodoxa cuneata |
| Sigesbeckia orientalis |
| PubChem | 73068123 |
| LOTUS | LTS0043360 |
| wikiData | Q105129194 |