[(2S,3R,4R,5R,6R)-6-[(2S,3R,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Internal ID | cad62b61-97ec-4d83-b47b-92c0a63e37ea |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
IUPAC Name | [(2S,3R,4R,5R,6R)-6-[(2S,3R,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)OC6C(C(C(C(O6)COC(=O)C=CC7=CC=C(C=C7)O)O)O)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O[C@@H]4[C@@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)O)O[C@@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)COC(=O)/C=C/C7=CC=C(C=C7)O)O)O)O)O)O |
InChI | InChI=1S/C42H46O23/c1-15-28(49)34(55)39(65-41-36(57)33(54)30(51)25(63-41)14-58-26(48)9-4-16-2-6-18(44)7-3-16)42(59-15)64-38-31(52)27-22(47)11-19(60-40-35(56)32(53)29(50)24(13-43)62-40)12-23(27)61-37(38)17-5-8-20(45)21(46)10-17/h2-12,15,24-25,28-30,32-36,39-47,49-51,53-57H,13-14H2,1H3/b9-4+/t15-,24-,25-,28-,29+,30-,32+,33+,34+,35+,36+,39+,40-,41+,42-/m0/s1 |
InChI Key | SHRUKDVTMUBNTL-BPIKWVMSSA-N |
Popularity | 0 references in papers |
Molecular Formula | C42H46O23 |
Molecular Weight | 918.80 g/mol |
Exact Mass | 918.24298771 g/mol |
Topological Polar Surface Area (TPSA) | 371.00 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 |
---|---|---|---|---|
CHEMBL1951 | P21397 | Monoamine oxidase A | 99.86% | 91.49% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.76% | 91.11% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.99% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.59% | 86.33% |
CHEMBL2581 | P07339 | Cathepsin D | 95.09% | 98.95% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.11% | 96.00% |
CHEMBL3194 | P02766 | Transthyretin | 93.00% | 90.71% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.91% | 99.17% |
CHEMBL3401 | O75469 | Pregnane X receptor | 92.19% | 94.73% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.72% | 97.09% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.74% | 99.15% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.59% | 96.09% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 89.43% | 95.64% |
CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 89.35% | 80.78% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.91% | 86.92% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.42% | 95.56% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.00% | 97.36% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 84.73% | 95.78% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.47% | 85.14% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.51% | 94.00% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.42% | 94.80% |
CHEMBL4208 | P20618 | Proteasome component C5 | 82.65% | 90.00% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 81.31% | 95.93% |
CHEMBL242 | Q92731 | Estrogen receptor beta | 81.30% | 98.35% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.58% | 94.45% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.56% | 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.
Ginkgo biloba |
PubChem | 163189250 |
LOTUS | LTS0233330 |
wikiData | Q105253167 |