2-(Hydroxymethyl)-6-[4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-yloxy]oxane-3,4,5-triol
| Internal ID | 60ea0083-6b9c-409d-ad43-2baac0854566 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | 2-(hydroxymethyl)-6-[4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-yloxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC(C=CC1(C(CC(CC1(C)O)O)(C)C)O)OC2C(C(C(C(O2)CO)O)O)O |
| SMILES (Isomeric) | CC(C=CC1(C(CC(CC1(C)O)O)(C)C)O)OC2C(C(C(C(O2)CO)O)O)O |
| InChI | InChI=1S/C19H34O9/c1-10(27-16-15(24)14(23)13(22)12(9-20)28-16)5-6-19(26)17(2,3)7-11(21)8-18(19,4)25/h5-6,10-16,20-26H,7-9H2,1-4H3 |
| InChI Key | XZRJEYQBLXDNNU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H34O9 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | -1.50 |
| There are no found synonyms. |
![2D Structure of 2-(Hydroxymethyl)-6-[4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-yloxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/256a8e30-853d-11ee-99a2-f7937c9bd0f2.jpg "2D Structure of 2-(Hydroxymethyl)-6-[4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-yloxy]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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.89% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.07% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.57% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.65% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.18% | 97.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.14% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.69% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.60% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.19% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.76% | 95.89% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.62% | 92.32% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.13% | 94.73% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.15% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.74% | 98.95% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.13% | 82.50% |
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.
| Amaranthus caudatus |
| Crataegus pinnatifida |
| Equisetum ramosissimum subsp. debile |
| Glochidion zeylanicum |
| Sinocrassula indica |
| Staphylea bumalda |
| PubChem | 74029756 |
| LOTUS | LTS0183713 |
| wikiData | Q105345122 |