[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-3-hydroxy-6-methyloxan-4-yl] benzoate
| Internal ID | 4b089229-fe75-4382-9a1d-77c9c08520f6 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [(2S,3R,4S,5S,6S)-5-acetyloxy-2-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-3-hydroxy-6-methyloxan-4-yl] benzoate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=CC(=CC(=C2C(=O)C3=CC(=CC(=C3)O)O)O)O)O)OC(=O)C4=CC=CC=C4)OC(=O)C |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=CC(=C2C(=O)C3=CC(=CC(=C3)O)O)O)O)O)OC(=O)C4=CC=CC=C4)OC(=O)C |
| InChI | InChI=1S/C28H26O12/c1-13-25(38-14(2)29)26(40-27(36)15-6-4-3-5-7-15)24(35)28(37-13)39-21-12-19(32)11-20(33)22(21)23(34)16-8-17(30)10-18(31)9-16/h3-13,24-26,28,30-33,35H,1-2H3/t13-,24+,25-,26-,28-/m0/s1 |
| InChI Key | BWQKZPYFEIFOEF-HYDIPXQKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H26O12 |
| Molecular Weight | 554.50 g/mol |
| Exact Mass | 554.14242626 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6S)-5-acetyloxy-2-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-3-hydroxy-6-methyloxan-4-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/937a78f0-8541-11ee-a6c5-0fc4d1294736.jpg "2D Structure of [(2S,3R,4S,5S,6S)-5-acetyloxy-2-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-3-hydroxy-6-methyloxan-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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.02% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.22% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.05% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.53% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.50% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.77% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.45% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.31% | 99.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 89.74% | 83.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.44% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.78% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 86.73% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.33% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.92% | 81.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.82% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.17% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.81% | 95.89% |
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.
| Hypericum pseudopetiolatum |
| PubChem | 44473469 |
| LOTUS | LTS0184607 |
| wikiData | Q104947523 |