[(2S,3R,4S,5S,6R)-2-[2-[(1S,2S)-1,2-dihydroxypropyl]-7-methoxy-5-methyl-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate
| Internal ID | b63db5fb-87b2-4b1f-822a-f5aa340e0241 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [(2S,3R,4S,5S,6R)-2-[2-[(1S,2S)-1,2-dihydroxypropyl]-7-methoxy-5-methyl-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | CC1=CC(=C(C2=C1C(=O)C=C(O2)C(C(C)O)O)C3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=CC=C4)OC |
| SMILES (Isomeric) | CC1=CC(=C(C2=C1C(=O)C=C(O2)[C@H]([C@H](C)O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=CC=C4)OC |
| InChI | InChI=1S/C29H32O11/c1-14-11-18(37-3)23(27-22(14)17(32)12-19(38-27)24(34)15(2)31)28-29(26(36)25(35)20(13-30)39-28)40-21(33)10-9-16-7-5-4-6-8-16/h4-12,15,20,24-26,28-31,34-36H,13H2,1-3H3/b10-9+/t15-,20+,24-,25+,26-,28-,29+/m0/s1 |
| InChI Key | HLFYJFSIVFUDFJ-DWUGGLRBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H32O11 |
| Molecular Weight | 556.60 g/mol |
| Exact Mass | 556.19446183 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-2-[2-[(1S,2S)-1,2-dihydroxypropyl]-7-methoxy-5-methyl-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/8e4a47f0-8534-11ee-b326-494ed1344270.jpg "2D Structure of [(2S,3R,4S,5S,6R)-2-[2-[(1S,2S)-1,2-dihydroxypropyl]-7-methoxy-5-methyl-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate")
| 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 | 98.41% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.38% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.79% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.79% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.77% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.18% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.40% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.30% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.29% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.22% | 96.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.73% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.86% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.85% | 85.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.81% | 93.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.39% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.29% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 83.57% | 97.50% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.94% | 89.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.55% | 97.14% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.02% | 86.92% |
| PubChem | 158512611 |
| LOTUS | LTS0104348 |
| wikiData | Q105030132 |