[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2R)-2-methylbutanoate
Internal ID | 907f5e58-7648-4940-98e8-7c347d2d426f |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides > Flavonoid 8-C-glycosides |
IUPAC Name | [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2R)-2-methylbutanoate |
SMILES (Canonical) | CCC(C)C(=O)OC1C(C(C(OC1C2=C(C=C(C3=C2OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O)CO)O)O |
SMILES (Isomeric) | CC[C@@H](C)C(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1C2=C(C=C(C3=C2OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O)CO)O)O |
InChI | InChI=1S/C26H28O12/c1-3-10(2)26(35)38-25-22(34)21(33)18(9-27)37-24(25)20-15(31)7-14(30)19-16(32)8-17(36-23(19)20)11-4-5-12(28)13(29)6-11/h4-8,10,18,21-22,24-25,27-31,33-34H,3,9H2,1-2H3/t10-,18-,21-,22+,24+,25-/m1/s1 |
InChI Key | IXJHFORJGDOBHK-IFNLGUEUSA-N |
Popularity | 0 references in papers |
Molecular Formula | C26H28O12 |
Molecular Weight | 532.50 g/mol |
Exact Mass | 532.15807632 g/mol |
Topological Polar Surface Area (TPSA) | 203.00 Ų |
XlogP | 1.80 |
There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2R)-2-methylbutanoate 2D Structure of [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/29095dd0-85f7-11ee-926c-9f3c8310e0c1.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 | 99.09% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 99.08% | 98.95% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.62% | 89.00% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.18% | 99.15% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.21% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.42% | 96.09% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.22% | 86.92% |
CHEMBL3401 | O75469 | Pregnane X receptor | 90.01% | 94.73% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.00% | 94.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.24% | 86.33% |
CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 87.34% | 89.23% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.51% | 99.17% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 86.51% | 91.49% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.86% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.64% | 97.09% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.71% | 96.21% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.01% | 90.71% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.58% | 91.24% |
CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 80.49% | 91.73% |
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.
Trollius ledebourii |
PubChem | 162892584 |
LOTUS | LTS0170959 |
wikiData | Q105122210 |