Baicalin methyl ester
| Internal ID | f5808538-47f3-48fb-b18f-48a05ba7d5d8 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides |
| IUPAC Name | methyl (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H20O11/c1-30-21(29)20-18(27)17(26)19(28)22(33-20)32-13-8-12-14(16(25)15(13)24)10(23)7-11(31-12)9-5-3-2-4-6-9/h2-8,17-20,22,24-28H,1H3/t17-,18-,19+,20-,22+/m0/s1 |
| InChI Key | AOWRAYJMTOYETH-SXFAUFNYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H20O11 |
| Molecular Weight | 460.40 g/mol |
| Exact Mass | 460.10056145 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 1.40 |
| 82475-03-4 |
| methyl (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylate |
| SCHEMBL6245623 |
| HY-N4297 |
| AKOS037515033 |
| MS-28434 |
| CS-0032670 |
| 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 | 99.17% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.03% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.87% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.16% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.12% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.81% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.49% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.74% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.69% | 99.17% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 87.49% | 89.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.71% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.70% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.16% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.33% | 91.49% |
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.
| Scutellaria baicalensis |
| PubChem | 15223582 |
| LOTUS | LTS0072666 |
| wikiData | Q104916011 |