1-[4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]ethanone
Internal ID | fe7d4295-b337-48e7-bad0-b2466ae04f82 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
IUPAC Name | 1-[4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]ethanone |
SMILES (Canonical) | CC(=O)C1=CC(=C(C=C1)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)OC |
SMILES (Isomeric) | CC(=O)C1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O)OC |
InChI | InChI=1S/C20H28O12/c1-9(22)10-3-4-11(12(5-10)28-2)31-18-16(25)15(24)14(23)13(32-18)6-29-19-17(26)20(27,7-21)8-30-19/h3-5,13-19,21,23-27H,6-8H2,1-2H3/t13-,14-,15+,16-,17+,18-,19-,20-/m1/s1 |
InChI Key | MKRWWSNBWNFVDX-LTRJMQNCSA-N |
Popularity | 0 references in papers |
Molecular Formula | C20H28O12 |
Molecular Weight | 460.40 g/mol |
Exact Mass | 460.15807632 g/mol |
Topological Polar Surface Area (TPSA) | 185.00 Ų |
XlogP | -2.40 |
There are no found synonyms. |
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 | 96.09% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.55% | 96.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.42% | 86.33% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.05% | 92.94% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.69% | 89.00% |
CHEMBL220 | P22303 | Acetylcholinesterase | 90.68% | 94.45% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.45% | 94.00% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.64% | 97.21% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.41% | 96.00% |
CHEMBL4208 | P20618 | Proteasome component C5 | 88.90% | 90.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.03% | 99.17% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.86% | 96.95% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.70% | 95.89% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.52% | 95.56% |
CHEMBL2535 | P11166 | Glucose transporter | 83.63% | 98.75% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.55% | 91.19% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.45% | 97.09% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.77% | 96.90% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.65% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.68% | 100.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.82% | 97.14% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.60% | 94.33% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.44% | 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.
Sargentodoxa cuneata |
PubChem | 9832853 |
LOTUS | LTS0232460 |
wikiData | Q105166180 |