[3,4,5-Trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate
| Internal ID | 9c59089b-5c6a-458f-ac6d-39a0008a350b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | [3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate |
| SMILES (Canonical) | CC1=C(C(CCC1)(C)C)C(=O)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O |
| SMILES (Isomeric) | CC1=C(C(CCC1)(C)C)C(=O)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O |
| InChI | InChI=1S/C21H34O11/c1-9-5-4-6-21(2,3)12(9)18(28)32-20-17(27)15(25)14(24)11(31-20)8-30-19-16(26)13(23)10(22)7-29-19/h10-11,13-17,19-20,22-27H,4-8H2,1-3H3 |
| InChI Key | JGMROMZJBQKIDK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O11 |
| Molecular Weight | 462.50 g/mol |
| Exact Mass | 462.21011190 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | -1.40 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/92fa8410-85e0-11ee-8f2e-9fb52d03e9c8.jpg "2D Structure of [3,4,5-Trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate")
| 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 | 97.97% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.47% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.01% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.39% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.44% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.08% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.72% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.59% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.65% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 84.47% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.70% | 92.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.58% | 94.73% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.14% | 96.77% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.85% | 98.75% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.76% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.48% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.42% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.15% | 95.50% |
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.
| Gardenia jasminoides |
| PubChem | 45783035 |
| LOTUS | LTS0183653 |
| wikiData | Q105127537 |