3-[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one
| Internal ID | 35085b43-ec74-42c9-969b-acdd6478f75a |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids |
| IUPAC Name | 3-[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one |
| SMILES (Canonical) | COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC3C(C(CO3)(CO)O)O)C4=CC(=C(C=C4)O)O)O)OC |
| SMILES (Isomeric) | COC1=C(C(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@H]([C@](CO3)(CO)O)O)C4=CC(=C(C=C4)O)O)O)OC |
| InChI | InChI=1S/C22H22O12/c1-30-13-6-12-14(15(26)18(13)31-2)16(27)19(34-21-20(28)22(29,7-23)8-32-21)17(33-12)9-3-4-10(24)11(25)5-9/h3-6,20-21,23-26,28-29H,7-8H2,1-2H3/t20-,21+,22-/m1/s1 |
| InChI Key | OEAMGGHFQBSAKZ-BHIFYINESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22O12 |
| Molecular Weight | 478.40 g/mol |
| Exact Mass | 478.11112613 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of 3-[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/1ec68e90-8697-11ee-adae-c9b19d5c9598.jpg "2D Structure of 3-[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one")
| 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 | 99.77% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.08% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.93% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.96% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.94% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.01% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.81% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.02% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.29% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.23% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.10% | 97.09% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 87.05% | 95.53% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.40% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.27% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.12% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.82% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.07% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.52% | 91.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.44% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.06% | 97.14% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.01% | 96.67% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.95% | 95.83% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.41% | 92.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.13% | 93.99% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.11% | 94.33% |
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.
| Ageratina calophylla |
| PubChem | 162980462 |
| LOTUS | LTS0183775 |
| wikiData | Q105190143 |