(2R,3R,4S,5S,6R)-2-[(1S,4R,5S)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | cdba53b6-aca1-40ad-b85d-7f05cf9a651a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[(1S,4R,5S)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1CC(CC(C1C=CC(C)O)(C)C)OC2C(C(C(C(O2)CO)O)O)O |
| SMILES (Isomeric) | C[C@H]1C[C@@H](CC([C@H]1/C=C/[C@@H](C)O)(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| InChI | InChI=1S/C19H34O7/c1-10-7-12(8-19(3,4)13(10)6-5-11(2)21)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-6,10-18,20-24H,7-9H2,1-4H3/b6-5+/t10-,11+,12-,13-,14+,15+,16-,17+,18+/m0/s1 |
| InChI Key | GKKBUYRPOITASA-DQJAUPHUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H34O7 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[(1S,4R,5S)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/eefe1110-85f7-11ee-ab78-6f0f4da33edc.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[(1S,4R,5S)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexyl]oxy-6-(hydroxymethyl)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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.79% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.65% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.80% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.51% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.24% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.73% | 96.47% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.53% | 91.49% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.05% | 96.61% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 87.01% | 97.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.50% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.48% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.74% | 96.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.55% | 95.93% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.37% | 96.21% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.85% | 92.86% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.94% | 89.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.68% | 98.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.51% | 99.17% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 81.43% | 97.88% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.39% | 86.92% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.13% | 91.07% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.76% | 82.50% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.04% | 97.64% |
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 | 101924225 |
| LOTUS | LTS0081032 |
| wikiData | Q105010071 |