6-[[4-(3-Hydroxybutyl)-5-(hydroxymethyl)-3,3-dimethylcyclohexyl]oxymethyl]oxane-2,3,4,5-tetrol
| Internal ID | 569b44b6-03b5-4a87-a709-6f0cd9ac9eaa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 6-[[4-(3-hydroxybutyl)-5-(hydroxymethyl)-3,3-dimethylcyclohexyl]oxymethyl]oxane-2,3,4,5-tetrol |
| SMILES (Canonical) | CC(CCC1C(CC(CC1(C)C)OCC2C(C(C(C(O2)O)O)O)O)CO)O |
| SMILES (Isomeric) | CC(CCC1C(CC(CC1(C)C)OCC2C(C(C(C(O2)O)O)O)O)CO)O |
| InChI | InChI=1S/C19H36O8/c1-10(21)4-5-13-11(8-20)6-12(7-19(13,2)3)26-9-14-15(22)16(23)17(24)18(25)27-14/h10-18,20-25H,4-9H2,1-3H3 |
| InChI Key | COQVSFNXCUCECF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H36O8 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | -0.60 |
| There are no found synonyms. |
![2D Structure of 6-[[4-(3-Hydroxybutyl)-5-(hydroxymethyl)-3,3-dimethylcyclohexyl]oxymethyl]oxane-2,3,4,5-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/6-4-3-hydroxybutyl-5-hydroxymethyl-33-dimethylcyclohexyloxymethyloxane-2345-tetrol.jpg "2D Structure of 6-[[4-(3-Hydroxybutyl)-5-(hydroxymethyl)-3,3-dimethylcyclohexyl]oxymethyl]oxane-2,3,4,5-tetrol")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.09% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.80% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.82% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.42% | 97.79% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.36% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.78% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.79% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.75% | 86.92% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.52% | 96.61% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.40% | 85.31% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.88% | 96.38% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.15% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.42% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.15% | 96.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.68% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.53% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.74% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.65% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.88% | 96.77% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.81% | 83.82% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.54% | 95.83% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.35% | 92.32% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.80% | 96.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.52% | 92.86% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 80.01% | 99.00% |
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.
| Melia azedarach |
| PubChem | 163021239 |
| LOTUS | LTS0168919 |
| wikiData | Q104967242 |