(2S,3R,4S,5S,6R)-2-[(2R,3R)-2-(3,5-dihydroxy-4-methoxy-phenyl)-3,7-dihydroxy-chroman-5-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
Internal ID | edcfb3db-9c76-4985-916e-b18c41bf420a |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides |
IUPAC Name | (2S,3R,4S,5S,6R)-2-[[(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | COC1=C(C=C(C=C1O)C2C(CC3=C(O2)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O)O)O |
SMILES (Isomeric) | COC1=C(C=C(C=C1O)[C@@H]2[C@@H](CC3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O |
InChI | InChI=1S/C22H26O12/c1-31-21-11(25)2-8(3-12(21)26)20-13(27)6-10-14(32-20)4-9(24)5-15(10)33-22-19(30)18(29)17(28)16(7-23)34-22/h2-5,13,16-20,22-30H,6-7H2,1H3/t13-,16-,17-,18+,19-,20-,22-/m1/s1 |
InChI Key | YXHLIRULWWQBDY-ODAKNHJPSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C22H26O12 |
Molecular Weight | 482.40 g/mol |
Exact Mass | 482.14242626 g/mol |
Topological Polar Surface Area (TPSA) | 199.00 Ų |
XlogP | -0.40 |
(2S,3R,4S,5S,6R)-2-[(2R,3R)-2-(3,5-dihydroxy-4-methoxy-phenyl)-3,7-dihydroxy-chroman-5-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol |
![2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3R)-2-(3,5-dihydroxy-4-methoxy-phenyl)-3,7-dihydroxy-chroman-5-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol 2D Structure of (2S,3R,4S,5S,6R)-2-[(2R,3R)-2-(3,5-dihydroxy-4-methoxy-phenyl)-3,7-dihydroxy-chroman-5-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/f45ae110-8532-11ee-b16a-e5d99419d6af.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 | 99.46% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.73% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.37% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 89.22% | 98.95% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.67% | 99.17% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.47% | 85.14% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.42% | 94.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.21% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.21% | 86.33% |
CHEMBL3401 | O75469 | Pregnane X receptor | 86.12% | 94.73% |
CHEMBL4208 | P20618 | Proteasome component C5 | 83.58% | 90.00% |
CHEMBL2535 | P11166 | Glucose transporter | 83.13% | 98.75% |
CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.63% | 82.38% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.41% | 95.56% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.26% | 95.89% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.15% | 94.45% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.12% | 95.83% |
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.
Gymnosporia senegalensis |
PubChem | 476781 |
LOTUS | LTS0072837 |
wikiData | Q104667206 |