3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Internal ID | 001ab1a2-c969-4a3e-9ae1-d1106b595af3 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
IUPAC Name | 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one |
SMILES (Canonical) | C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)CO)O)O)O)O)O |
SMILES (Isomeric) | C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CO)O)O)O)O)O |
InChI | InChI=1S/C32H38O20/c33-7-16-20(39)23(42)26(45)31(49-16)47-12-3-1-10(2-4-12)27-28(22(41)18-13(36)5-11(35)6-15(18)48-27)51-32-29(24(43)21(40)17(8-34)50-32)52-30-25(44)19(38)14(37)9-46-30/h1-6,14,16-17,19-21,23-26,29-40,42-45H,7-9H2/t14-,16-,17-,19+,20-,21-,23+,24+,25-,26-,29-,30+,31-,32+/m1/s1 |
InChI Key | MKDHKOUBWLUHFN-SHXZUOBJSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C32H38O20 |
Molecular Weight | 742.60 g/mol |
Exact Mass | 742.19564360 g/mol |
Topological Polar Surface Area (TPSA) | 324.00 Ų |
XlogP | -2.60 |
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 | 99.75% | 91.11% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.71% | 89.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.27% | 94.00% |
CHEMBL2581 | P07339 | Cathepsin D | 95.98% | 98.95% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 94.82% | 91.49% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.65% | 97.09% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.62% | 99.15% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 91.81% | 95.64% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.41% | 99.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.26% | 86.33% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.97% | 96.09% |
CHEMBL4208 | P20618 | Proteasome component C5 | 88.74% | 90.00% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.44% | 86.92% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.22% | 94.45% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 87.74% | 95.78% |
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 87.31% | 83.57% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.12% | 95.56% |
CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 86.58% | 80.33% |
CHEMBL3401 | O75469 | Pregnane X receptor | 86.36% | 94.73% |
CHEMBL220 | P22303 | Acetylcholinesterase | 86.17% | 94.45% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.25% | 95.83% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.93% | 95.89% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.13% | 90.71% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 80.58% | 95.93% |
CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.27% | 95.53% |
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.
Ternstroemia gymnanthera |
PubChem | 16091525 |
LOTUS | LTS0166940 |
wikiData | Q105165832 |