(2S,3R,4S,5R)-2-[[(2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
| Internal ID | bd8116af-126e-4d6a-a9ee-d227714c1d77 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2S,3R,4S,5R)-2-[[(2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxane-3,4,5-triol |
| SMILES (Canonical) | C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3=CC=CC=C3)OC4C(C(CO4)(CO)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCC3=CC=CC=C3)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O)O)O |
| InChI | InChI=1S/C23H34O14/c24-9-23(31)10-35-22(19(23)30)37-18-16(28)15(27)13(8-34-20-17(29)14(26)12(25)7-33-20)36-21(18)32-6-11-4-2-1-3-5-11/h1-5,12-22,24-31H,6-10H2/t12-,13-,14+,15-,16+,17-,18-,19+,20+,21-,22+,23-/m1/s1 |
| InChI Key | YWHJEIFJXPWKSU-UMJNWNEHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H34O14 |
| Molecular Weight | 534.50 g/mol |
| Exact Mass | 534.19485575 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | -3.90 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5R)-2-[[(2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/fda4c210-8692-11ee-b89e-3b7555b18000.jpg "2D Structure of (2S,3R,4S,5R)-2-[[(2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]methoxy]oxane-3,4,5-triol")
| 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 | 98.22% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.94% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.45% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.54% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.38% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.22% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.28% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.57% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.71% | 86.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.56% | 95.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.49% | 95.89% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.01% | 92.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.98% | 94.73% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 81.86% | 97.78% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.43% | 97.14% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.30% | 94.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.48% | 94.00% |
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.
| Alangium premnifolium |
| PubChem | 102066455 |
| LOTUS | LTS0098291 |
| wikiData | Q105366590 |