2-[4-Hydroxy-4-(3-hydroxybut-1-enyl)-3,3,5-trimethylcyclohexyl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
| Internal ID | b68874c8-1553-489e-acfa-f2e0c5e82ae3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | 2-[4-hydroxy-4-(3-hydroxybut-1-enyl)-3,3,5-trimethylcyclohexyl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol |
| SMILES (Canonical) | CC1CC(CC(C1(C=CC(C)O)O)(C)C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O |
| SMILES (Isomeric) | CC1CC(CC(C1(C=CC(C)O)O)(C)C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O |
| InChI | InChI=1S/C24H42O12/c1-11-7-13(8-23(3,4)24(11,32)6-5-12(2)25)35-22-20(31)18(29)17(28)15(36-22)10-34-21-19(30)16(27)14(26)9-33-21/h5-6,11-22,25-32H,7-10H2,1-4H3 |
| InChI Key | INTGCIGLBKCENH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H42O12 |
| Molecular Weight | 522.60 g/mol |
| Exact Mass | 522.26762677 g/mol |
| Topological Polar Surface Area (TPSA) | 199.00 Ų |
| XlogP | -2.40 |
| There are no found synonyms. |
![2D Structure of 2-[4-Hydroxy-4-(3-hydroxybut-1-enyl)-3,3,5-trimethylcyclohexyl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/79a51780-872f-11ee-8cf7-43c805a7f996.jpg "2D Structure of 2-[4-Hydroxy-4-(3-hydroxybut-1-enyl)-3,3,5-trimethylcyclohexyl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.61% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.09% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.15% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.01% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.22% | 91.49% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 93.87% | 85.31% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.37% | 95.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.50% | 96.47% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.41% | 92.86% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.33% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.46% | 96.77% |
| CHEMBL2360 | P00492 | Hypoxanthine-guanine phosphoribosyltransferase | 86.28% | 87.38% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 85.96% | 92.32% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.99% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.73% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.46% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.13% | 89.62% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.92% | 97.79% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.27% | 86.92% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.02% | 90.08% |
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 premnifolium |
| PubChem | 73815037 |
| LOTUS | LTS0214351 |
| wikiData | Q105116383 |