(2S)-2-[4-[(2S,3R,4S,5S,6S)-3-[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one
Internal ID | 5acff828-bdc4-482f-9972-863ae7bf3476 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides |
IUPAC Name | (2S)-2-[4-[(2S,3R,4S,5S,6S)-3-[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one |
SMILES (Canonical) | C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O |
SMILES (Isomeric) | C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CO)O)O)O[C@H]5[C@H]([C@](CO5)(CO)O)O |
InChI | InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-4-1-12(2-5-14)17-8-16(30)15-6-3-13(29)7-18(15)37-17/h1-7,17,19-25,27-29,31-34H,8-11H2/t17-,19-,20+,21-,22+,23+,24+,25-,26+/m0/s1 |
InChI Key | FTVKHUHJWDMWIR-DTZHYSDLSA-N |
Popularity | 0 references in papers |
Molecular Formula | C26H30O13 |
Molecular Weight | 550.50 g/mol |
Exact Mass | 550.16864101 g/mol |
Topological Polar Surface Area (TPSA) | 205.00 Ų |
XlogP | -0.80 |
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 | 99.49% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.65% | 97.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 96.31% | 95.93% |
CHEMBL2581 | P07339 | Cathepsin D | 95.06% | 98.95% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.58% | 89.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.24% | 95.56% |
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 92.35% | 83.57% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.80% | 94.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.88% | 96.09% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.49% | 95.89% |
CHEMBL4208 | P20618 | Proteasome component C5 | 88.50% | 90.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.15% | 86.33% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.60% | 86.92% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.44% | 95.89% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.27% | 94.45% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.73% | 99.15% |
CHEMBL242 | Q92731 | Estrogen receptor beta | 83.37% | 98.35% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.01% | 99.23% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.84% | 100.00% |
CHEMBL2243 | O00519 | Anandamide amidohydrolase | 82.67% | 97.53% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.60% | 97.28% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.49% | 90.71% |
CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.18% | 85.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.13% | 91.07% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.04% | 96.21% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.59% | 95.83% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.35% | 97.36% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.06% | 95.71% |
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.
Glycyrrhiza glabra |
Glycyrrhiza inflata |
PubChem | 158140178 |
LOTUS | LTS0036288 |
wikiData | Q105001336 |