[(2R,3R,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
| Internal ID | 78ce3f25-39b2-4ac8-8231-1ded0be772f5 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins |
| IUPAC Name | [(2R,3R,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-tris[(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)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)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)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O |
| InChI | InChI=1S/C42H33NO22/c43-14-29(16-4-2-1-3-5-16)61-42-37(65-41(59)20-12-27(50)34(55)28(51)13-20)36(64-40(58)19-10-25(48)33(54)26(49)11-19)35(63-39(57)18-8-23(46)32(53)24(47)9-18)30(62-42)15-60-38(56)17-6-21(44)31(52)22(45)7-17/h1-13,29-30,35-37,42,44-55H,15H2/t29-,30+,35+,36-,37+,42+/m0/s1 |
| InChI Key | KSEDHRVLAZVJHD-BYDJCDJVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H33NO22 |
| Molecular Weight | 903.70 g/mol |
| Exact Mass | 903.14942168 g/mol |
| Topological Polar Surface Area (TPSA) | 390.00 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/98fc2b80-85fc-11ee-aa77-4b6d159e1d87.jpg "2D Structure of [(2R,3R,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-tris[(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 | 99.12% | 91.11% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 98.95% | 83.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.43% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.05% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.14% | 95.17% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 91.57% | 95.64% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.04% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.92% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.89% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.82% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.55% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.31% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.39% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.53% | 96.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.09% | 94.42% |
| CHEMBL3194 | P02766 | Transthyretin | 83.17% | 90.71% |
| CHEMBL5028 | O14672 | ADAM10 | 82.43% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.98% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.76% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.60% | 94.80% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.18% | 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 | 11814946 |
| LOTUS | LTS0065890 |
| wikiData | Q105145375 |