(2S,3R,4S,5S,6R)-2-(2-hydroxy-3-methoxy-5-prop-2-enylphenoxy)-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
| Internal ID | fb203124-4b1e-4a73-82ac-b9815499b867 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-(2-hydroxy-3-methoxy-5-prop-2-enylphenoxy)-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| SMILES (Canonical) | COC1=C(C(=CC(=C1)CC=C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)O |
| SMILES (Isomeric) | COC1=C(C(=CC(=C1)CC=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)O)O)O)O |
| InChI | InChI=1S/C21H30O12/c1-3-4-9-5-11(29-2)15(24)12(6-9)32-21-19(28)17(26)16(25)13(33-21)8-31-20-18(27)14(23)10(22)7-30-20/h3,5-6,10,13-14,16-28H,1,4,7-8H2,2H3/t10-,13+,14-,16+,17-,18+,19+,20-,21+/m0/s1 |
| InChI Key | CQJGQAIBCUHQAS-GCOYAWIXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H30O12 |
| Molecular Weight | 474.50 g/mol |
| Exact Mass | 474.17372639 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | -1.60 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-(2-hydroxy-3-methoxy-5-prop-2-enylphenoxy)-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/22ae7800-8657-11ee-b15c-61e1c95b5665.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-(2-hydroxy-3-methoxy-5-prop-2-enylphenoxy)-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]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 | 99.41% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.26% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.24% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.89% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.88% | 92.94% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.36% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.17% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.96% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.52% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.48% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.27% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.99% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.88% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.29% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.83% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.03% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.60% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.78% | 97.09% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.42% | 95.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.06% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.04% | 96.61% |
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.
| Adenophora triphylla |
| PubChem | 15714547 |
| LOTUS | LTS0063620 |
| wikiData | Q104968043 |