[(2S,3S,4R,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[[(1R,2R,4R,5S,6S,10S)-10-[(1R,2R,3S,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-4-yl] benzoate
| Internal ID | de55e568-be29-4fe3-b13f-e7d583836b5a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | [(2S,3S,4R,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[[(1R,2R,4R,5S,6S,10S)-10-[(1R,2R,3S,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-4-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H38O15/c1-11-17(33)25(43-28(38)13-6-4-3-5-7-13)27(41-12(2)32)30(40-11)45-23-14-8-9-39-29(16(14)24-26(23)42-24)44-22-15(10-31)18(34)19(35)20(36)21(22)37/h3-9,11,14-27,29-31,33-37H,10H2,1-2H3/t11-,14-,15+,16+,17-,18-,19+,20-,21+,22+,23-,24+,25+,26-,27+,29-,30-/m0/s1 |
| InChI Key | HAZGGHZXFZVQDU-IJXQHUDRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H38O15 |
| Molecular Weight | 638.60 g/mol |
| Exact Mass | 638.22107050 g/mol |
| Topological Polar Surface Area (TPSA) | 223.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,4R,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[[(1R,2R,4R,5S,6S,10S)-10-[(1R,2R,3S,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-4-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/df882970-8737-11ee-83cf-d78e552b724c.jpg "2D Structure of [(2S,3S,4R,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[[(1R,2R,4R,5S,6S,10S)-10-[(1R,2R,3S,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]oxy]oxan-4-yl] benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.18% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.11% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.70% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.53% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.18% | 91.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 91.93% | 87.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.86% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.84% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.57% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.09% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.06% | 95.93% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.78% | 81.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.77% | 96.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.41% | 83.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.16% | 86.92% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.14% | 90.17% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 81.51% | 88.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.82% | 95.83% |
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.
| Nuxia oppositifolia |
| PubChem | 162918944 |
| LOTUS | LTS0071324 |
| wikiData | Q105025141 |