[(3S,4R,5R)-5-[[(2R,3S,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl benzoate
| Internal ID | 771febbb-f152-44c2-ad92-54bc03c4b874 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Cyanogenic glycosides |
| IUPAC Name | [(3S,4R,5R)-5-[[(2R,3S,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl benzoate |
| SMILES (Canonical) | C1C(C(C(O1)OCC2C(C(C(C(O2)OC(C#N)C3=CC=CC=C3)O)O)O)O)(COC(=O)C4=CC=CC=C4)O |
| SMILES (Isomeric) | C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H](C#N)C3=CC=CC=C3)O)O)O)O)(COC(=O)C4=CC=CC=C4)O |
| InChI | InChI=1S/C26H29NO11/c27-11-17(15-7-3-1-4-8-15)37-24-21(30)20(29)19(28)18(38-24)12-34-25-22(31)26(33,14-36-25)13-35-23(32)16-9-5-2-6-10-16/h1-10,17-22,24-25,28-31,33H,12-14H2/t17-,18+,19+,20-,21+,22-,24+,25+,26+/m0/s1 |
| InChI Key | VQRFNQHZPFHUSV-BYQUYGEWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H29NO11 |
| Molecular Weight | 531.50 g/mol |
| Exact Mass | 531.17406074 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of [(3S,4R,5R)-5-[[(2R,3S,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/76fc0860-86fa-11ee-8a2a-3d6ff0afa340.jpg "2D Structure of [(3S,4R,5R)-5-[[(2R,3S,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.87% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.29% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.93% | 95.93% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 91.92% | 83.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.47% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.47% | 86.33% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 91.10% | 94.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.37% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.33% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.56% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.01% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 88.34% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.28% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.39% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.55% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.99% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.11% | 94.73% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 81.08% | 92.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.30% | 95.50% |
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.
| Psydrax lividus |
| PubChem | 162996561 |
| LOTUS | LTS0047090 |
| wikiData | Q105291444 |