[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
| Internal ID | 66fee1ea-458c-4d59-952d-310233a41ad8 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)O)O)O |
| SMILES (Isomeric) | CC(=O)OC[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)O)O)O |
| InChI | InChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)34-18-8-16-14(7-17(18)31-2)20(27)15(9-33-16)12-3-5-13(26)6-4-12/h3-9,19,21-24,26,28-30H,10H2,1-2H3/t19-,21+,22-,23+,24+/m0/s1 |
| InChI Key | DUBPGEJGGVZKDD-LKAHAZCJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H24O11 |
| Molecular Weight | 488.40 g/mol |
| Exact Mass | 488.13186158 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1938ddf0-8821-11ee-9948-edf3d3da4e84.jpg "2D Structure of [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate")
| 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 | 98.61% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.82% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.01% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.36% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.00% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.34% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.06% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.53% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.72% | 94.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.57% | 95.89% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 86.24% | 95.78% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.08% | 83.82% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.31% | 98.75% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.69% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.25% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.04% | 89.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.09% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.07% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.01% | 94.73% |
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.
| Glycine max |
| PubChem | 125181540 |
| LOTUS | LTS0238174 |
| wikiData | Q104989154 |