[(2R,3R,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
| Internal ID | b64de709-191c-45d2-acfe-1748ecf745e9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Cyanogenic glycosides |
| IUPAC Name | [(2R,3R,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O |
| InChI | InChI=1S/C35H29NO18/c36-12-24(14-4-2-1-3-5-14)51-35-31(54-34(49)17-10-22(41)28(45)23(42)11-17)30(53-33(48)16-8-20(39)27(44)21(40)9-16)29(46)25(52-35)13-50-32(47)15-6-18(37)26(43)19(38)7-15/h1-11,24-25,29-31,35,37-46H,13H2/t24-,25+,29+,30-,31+,35+/m0/s1 |
| InChI Key | FRJZZYJNOPWETO-OWNHPYKESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H29NO18 |
| Molecular Weight | 751.60 g/mol |
| Exact Mass | 751.13846308 g/mol |
| Topological Polar Surface Area (TPSA) | 323.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/30157740-85ab-11ee-bbb9-0bbaacd2177e.jpg "2D Structure of [(2R,3R,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate")
| 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 | 99.37% | 91.11% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 98.42% | 83.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.67% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.88% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.88% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.65% | 96.09% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 91.45% | 95.64% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.17% | 94.73% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.12% | 95.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.52% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.21% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.76% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.49% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.96% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.96% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 84.01% | 90.71% |
| CHEMBL5028 | O14672 | ADAM10 | 82.57% | 97.50% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.16% | 94.42% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.22% | 95.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.42% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.04% | 92.62% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.01% | 92.50% |
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.
| Phyllagathis rotundifolia |
| PubChem | 11018110 |
| LOTUS | LTS0070028 |
| wikiData | Q105000212 |