(2R,3R,4S,5S,6R)-2-[(1S,4R,5S)-4-[(3R)-3-hydroxybutyl]-3,3,5-trimethylcyclohexyl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
| Internal ID | 9d379371-a131-4018-9591-7be6b66777f9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[(1S,4R,5S)-4-[(3R)-3-hydroxybutyl]-3,3,5-trimethylcyclohexyl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H44O11/c1-11-7-13(8-24(3,4)14(11)6-5-12(2)25)34-23-21(31)19(29)18(28)16(35-23)10-33-22-20(30)17(27)15(26)9-32-22/h11-23,25-31H,5-10H2,1-4H3/t11-,12+,13-,14+,15+,16+,17-,18+,19-,20+,21+,22-,23+/m0/s1 |
| InChI Key | NURSGIAVBMONQM-AHKWAVKUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H44O11 |
| Molecular Weight | 508.60 g/mol |
| Exact Mass | 508.28836222 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | -0.90 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[(1S,4R,5S)-4-[(3R)-3-hydroxybutyl]-3,3,5-trimethylcyclohexyl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/5583ca00-85e4-11ee-8247-f7a90cf4b4dc.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[(1S,4R,5S)-4-[(3R)-3-hydroxybutyl]-3,3,5-trimethylcyclohexyl]oxy-6-[[(2S,3R,4S,5R)-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 | 99.35% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.23% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.47% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.37% | 85.14% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 94.10% | 85.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.04% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.42% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.99% | 95.93% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.26% | 92.86% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 89.68% | 80.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.64% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.30% | 96.77% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.12% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.82% | 96.61% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.18% | 96.95% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 84.07% | 97.64% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 83.94% | 99.00% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 82.34% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.34% | 95.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.63% | 82.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.30% | 91.49% |
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 | 101924228 |
| LOTUS | LTS0082069 |
| wikiData | Q105185995 |