3-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
| Internal ID | cfdf646b-d989-4e22-bc2a-f88a4212f464 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 3-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| InChI | InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21+,22-/m1/s1 |
| InChI Key | WACBUPFEGWUGPB-MBMVPVEPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22O10 |
| Molecular Weight | 446.40 g/mol |
| Exact Mass | 446.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of 3-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/9d797f70-8612-11ee-b48a-2d5e8152b605.jpg "2D Structure of 3-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL5880 | P60568 | Interleukin-2 |
35.6 nM |
Kd |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.11% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.62% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.70% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.53% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.35% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.15% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.99% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.98% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.56% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.33% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.17% | 96.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.29% | 96.21% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 88.75% | 95.78% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.41% | 93.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.02% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.88% | 95.89% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 86.53% | 95.53% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.52% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.68% | 91.49% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.19% | 92.98% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 82.67% | 88.48% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.25% | 92.62% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.93% | 80.78% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 80.76% | 92.38% |
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.
| Glycyrrhiza glabra |
| Glycyrrhiza pallidiflora |
| PubChem | 154496292 |
| LOTUS | LTS0262976 |
| wikiData | Q105300113 |