methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylate
Internal ID | 1d7ef30d-f3dd-490a-ac5e-80c6cff55981 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides |
IUPAC Name | methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylate |
SMILES (Canonical) | COC(=O)C1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=CC=C4)O)O)O)O |
SMILES (Isomeric) | COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=CC=C4)O)O)O)O |
InChI | InChI=1S/C22H20O10/c1-29-21(28)20-18(26)17(25)19(27)22(32-20)30-11-7-12(23)16-13(24)9-14(31-15(16)8-11)10-5-3-2-4-6-10/h2-9,17-20,22-23,25-27H,1H3/t17-,18-,19+,20-,22+/m0/s1 |
InChI Key | ULRSPGXVHUAZKH-SXFAUFNYSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C22H20O10 |
Molecular Weight | 444.40 g/mol |
Exact Mass | 444.10564683 g/mol |
Topological Polar Surface Area (TPSA) | 152.00 Ų |
XlogP | 1.80 |
There are no found synonyms. |
![2D Structure of methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylate 2D Structure of methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/93302dc0-8589-11ee-82ae-ada2c3f34d23.jpg)
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 | 99.39% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 96.92% | 98.95% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.39% | 85.14% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 95.41% | 91.49% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.87% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.99% | 89.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.62% | 94.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.44% | 86.33% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.86% | 99.23% |
CHEMBL3401 | O75469 | Pregnane X receptor | 89.50% | 94.73% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.98% | 99.15% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.04% | 95.50% |
CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 85.88% | 89.23% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.58% | 99.17% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.80% | 90.71% |
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.
Centaurea pseudoscabiosa |
Scutellaria comosa |
Scutellaria schachristanica |
PubChem | 156020020 |
LOTUS | LTS0191502 |
wikiData | Q105275303 |