(1S,4aR)-7-(benzoyloxymethyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
| Internal ID | 1a127ea9-72c3-4e36-9175-9269ccc52638 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (1S,4aR)-7-(benzoyloxymethyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-4-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H34O15/c29-16-10-40-27(22(33)19(16)30)41-11-17-20(31)21(32)23(34)28(42-17)43-26-18-13(6-7-14(18)15(9-39-26)24(35)36)8-38-25(37)12-4-2-1-3-5-12/h1-5,9,14,16-17,19-23,26-34H,6-8,10-11H2,(H,35,36)/t14-,16-,17+,19-,20+,21+,22+,23+,26-,27-,28-/m0/s1 |
| InChI Key | ACYSRUVVWAZOEU-AWCATEBXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H34O15 |
| Molecular Weight | 610.60 g/mol |
| Exact Mass | 610.18977037 g/mol |
| Topological Polar Surface Area (TPSA) | 231.00 Ų |
| XlogP | -2.70 |
| There are no found synonyms. |
![2D Structure of (1S,4aR)-7-(benzoyloxymethyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7fa0c4e0-85f6-11ee-baf7-1ddb55ed82c2.jpg "2D Structure of (1S,4aR)-7-(benzoyloxymethyl)-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,6-tetrahydrocyclopenta[c]pyran-4-carboxylic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.36% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.02% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.54% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.81% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.42% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.68% | 99.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.60% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.44% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.31% | 99.23% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.03% | 93.04% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.87% | 85.31% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.40% | 83.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.00% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.30% | 95.89% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.51% | 87.67% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.83% | 92.50% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.77% | 95.64% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.26% | 94.73% |
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.
| There are no matching plants. |
| PubChem | 163185078 |
| LOTUS | LTS0191896 |
| wikiData | Q104909395 |